Molecule Details

SAD-SAT-f2e2579e-8 View Submission
O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)CC1
Molecular Properties
SMILES:
O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)CC1
MW: 433.09
Fraction sp3: 0.65
HBA: 5
HBD: 0
Rotatable Bonds: 4
TPSA: 78.0
cLogP: 1.45
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Hetero_hetero

O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-6

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-13
0.710

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03406596-5
0.710

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1

SAD-SAT-f2e2579e-9
0.684

View
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-9a6c5cf3-2
0.625

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O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

AAR-POS-d2a4d1df-22
0.618

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O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3
0.618

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O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

MAR-TRE-6a44bbf2-52
0.618

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccc4cnccc34)CC2)CC1

SAD-SAT-f2e2579e-1
0.571

View
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1

SAD-SAT-f2e2579e-3
0.562

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1

SAD-SAT-f2e2579e-2
0.556

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1

SAD-SAT-9a6c5cf3-10
0.530

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O=C(N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-10
0.528

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O=C(CCl)C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-1
0.521

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NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-5
0.512

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1

SAD-SAT-f2e2579e-6
0.512

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-f2e2579e-4
0.506

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Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-9a6c5cf3-7
0.506

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1

SAD-SAT-9a6c5cf3-5
0.500

View
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-10
0.494

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1

SAD-SAT-f2e2579e-7
0.489

View
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)CC1

SAD-SAT-9a6c5cf3-9
0.489

View
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1

SAD-SAT-9a6c5cf3-6
0.478

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.464

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.464

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CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-6435e6c2-1
0.452

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2
0.451

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

AAR-POS-0daf6b7e-9
0.451

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O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.451

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Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)C4CCN(C(=O)CCl)CC4)CC3)cccc2c1

SAD-SAT-9a6c5cf3-4
0.449

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O=C(CCl)N1CCC(S(=O)(=O)c2cccs2)CC1

MAK-UNK-987948f6-15
0.449

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-4
0.429

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-7
0.429

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N#CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-26
0.423

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-14
0.417

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03406596-3
0.417

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1

BEN-DND-03406596-8
0.410

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O=C(CCl)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-12
0.405

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O=C(CCl)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-03406596-2
0.405

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O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1

DRR-IMP-dff87f5e-4
0.403

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O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-8
0.402

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-03406596-9
0.400

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-76ad4ac9-11
0.400

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O=C1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-6
0.392

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C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAR-TRE-6a44bbf2-66
0.392

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CC1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAK-UNK-750cfbcc-4
0.392

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccs1

MAK-UNK-3f402c2b-1
0.388

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O=C(CCl)N1CCC(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)CC1

SAD-SAT-9a6c5cf3-1
0.382

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O=C(CCl)N1CCC(C(=O)N2CCNC2)CC1

MAK-UNK-704ed37c-1
0.377

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-15
0.375

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O=C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-5
0.373

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-8
0.372

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O=C(CCl)N1CCC(C(=O)N2CCOC2)CC1

MAK-UNK-704ed37c-3
0.372

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O=C(CCl)N1CCC(C(=O)N2CCSC2)CC1

MAK-UNK-704ed37c-4
0.372

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O=C(CCl)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1

BEN-DND-03406596-6
0.371

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O=C(CCl)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1

BEN-DND-76ad4ac9-10
0.371

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1

NIM-UNI-05f93fcc-1
0.370

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAK-UNK-7c9d1431-12
0.370

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAK-UNK-7c9d1431-9
0.367

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAR-TRE-6a44bbf2-21
0.367

View
O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-7
0.365

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O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAT-POS-ee51dedd-2
0.358

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)CC1

SAD-SAT-b55127ae-3
0.355

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(OCC3CCOCC3)s2)CC1

NIM-UNI-310206f0-70
0.354

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

AAR-POS-d2a4d1df-32
0.354

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAR-TRE-6a44bbf2-4
0.354

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

LON-WEI-8f408cad-2
0.354

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O=C(CCl)N1CCN(S(=O)(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-3
0.354

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3Cl)s2)CC1

NIM-UNI-05f93fcc-3
0.352

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3nccs3)s2)CC1

NIM-UNI-05f93fcc-13
0.352

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O=C(CCl)N1CCC(C(=O)N2CNOC2)CC1

MAK-UNK-704ed37c-7
0.350

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CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-22
0.349

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc[nH]3)s2)CC1

NIM-UNI-05f93fcc-5
0.348

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O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-9
0.347

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O=C(CCl)N1CCN(C(=O)C2CC2)CC1

SAD-SAT-5b1897b2-9
0.347

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O=C(CCl)N1CCC(C(=O)N2CNCO2)CC1

MAK-UNK-704ed37c-6
0.346

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C3CC3)cc2)CC1

MAK-UNK-c74072e5-8
0.345

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.345

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COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-17
0.345

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

DRR-IMP-dff87f5e-5
0.345

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.345

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAR-TRE-6a44bbf2-8
0.345

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

AAR-POS-d2a4d1df-34
0.345

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3)s2)CC1

NIM-UNI-05f93fcc-2
0.344

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O=C(NCc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-1
0.343

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-3
0.343

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O=C(CCl)N1CCN(S(=O)(=O)c2ccncc2)CC1

PEI-IMP-ca0b2813-2
0.341

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O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1

DRR-IMP-db50bf6e-5
0.341

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O=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1

BEN-DND-03406596-1
0.341

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O=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1

BEN-DND-76ad4ac9-9
0.341

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccncc3)s2)CC1

NIM-UNI-310206f0-69
0.341

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccnc3)s2)CC1

NIM-UNI-05f93fcc-6
0.340

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1

SAD-SAT-2ceae68f-4
0.340

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O=C(CCl)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CC1

SAD-SAT-9a6c5cf3-3
0.340

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.337

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1

JAY-UNK-11f5bdbd-1
0.337

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CC1(C)CN(C(=O)C2CCN(C(=O)CCl)CC2)CC1N

YOI-UNK-15f562e8-2
0.337

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O=C(CCl)N1CCN(S(=O)(=O)C2=C(Cl)CC=C2)CC1

SAD-SAT-3a925b8b-6
0.337

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COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.337

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1

IND-SYN-6c8299e8-2
0.337

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAR-TRE-04c86cea-49
0.337

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Discussion:

Contributor: Sadit Joarder, SATEC - Tue, 09 Jun 2020 08:48:57 +0000