Molecule Details

O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccnc1
Check Availability on Manifold
Molecular Properties
SMILES:
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccnc1
MW: 380.1
Fraction sp3: 0.38
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 91.4
cLogP: 2.64
Covalent Warhead:
Covalent Fragment:
Source
Enamine REAL: Z230825470

Hetero_hetero

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-4
0.811

View
O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-1
0.722

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O=C(NCc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAK-UNK-009ebe36-7
0.552

View
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccnc1

SAD-SAT-135344c3-2
0.542

View
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAR-TRE-2fd8122f-94
0.535

View
O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3
0.529

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.478

View
C=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1

SAD-SAT-2ceae68f-9
0.458

View
O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.451

View
O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.444

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cncnc1

MAR-TRE-a9136c7b-17
0.438

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O=C(NCc1sccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-5
0.427

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O=C(NCc1cscc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-3
0.422

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O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAR-TRE-4b834d9a-63
0.419

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O=C(Nc1cccnc1)c1csc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-2fd8122f-31
0.398

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O=C(NCCNS(=O)(=O)c1ccc(Cl)s1)Nc1cccnc1

SAD-SAT-135344c3-6
0.396

View
O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.390

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-3e4e6814-34
0.389

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-32
0.389

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

MAK-UNK-009ebe36-9
0.384

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1

KEI-TRE-d5e2018a-52
0.383

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

MAK-UNK-69bf97dd-3
0.381

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.379

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O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.375

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Cc1sc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-3e4e6814-92
0.375

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

MAR-TRE-04c86cea-49
0.375

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O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1cccnc1

MAR-TRE-3e4e6814-80
0.371

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CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9
0.371

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NS(=O)(=O)c1cccc(CCNC(=O)Nc2cccnc2)c1

SAD-SAT-135344c3-10
0.366

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CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccnc3)cc2)CC1

ALE-MCD-4ac17b19-1
0.366

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Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

MAR-TRE-67513f76-51
0.365

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.362

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccnc2)CC1

MAR-TRE-d0525fbf-90
0.360

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O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1

KEI-TRE-d5e2018a-22
0.358

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F

KEI-TRE-d5e2018a-9
0.357

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O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccnc2)C1

MAR-TRE-2fd8122f-13
0.355

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CS(=O)(=O)N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1

MAR-TRE-7f7bb9f0-33
0.355

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br

KEI-TRE-d5e2018a-10
0.354

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O=C(Nc1cccnc1)NC1CCN(S(=O)(=O)c2ccc(I)cc2)CC1

SAD-SAT-135344c3-4
0.354

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1

MAR-TRE-2fd8122f-15
0.354

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CN1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3cccnc3)c2)CC1

MAK-UNK-009ebe36-2
0.354

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Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

MAK-UNK-009ebe36-3
0.354

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O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

SAD-SAT-135344c3-8
0.354

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O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-7
0.353

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

SAD-SAT-135344c3-5
0.351

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.349

View
O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.349

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CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1

SAD-SAT-689b7d5a-4
0.348

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O

KEI-TRE-d5e2018a-61
0.347

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Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.345

View
O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.344

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.343

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CC(C)n1c(=O)n(CC(=O)Nc2cccnc2)c2cc(S(=O)(=O)N3CCCC3)ccc21

MAR-TRE-d0525fbf-45
0.343

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.341

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O=C(Nc1cccnc1)Nc1nc(Cl)co1

DAR-DIA-842b4336-8
0.341

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.341

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Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-f7373dd1-3
0.340

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.340

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1

MAR-TRE-04c86cea-17
0.340

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

KEI-TRE-d5e2018a-73
0.340

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NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Nc1cccnc1)CCC2

PET-SGC-59809fea-1
0.340

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O=C(Nc1cccnc1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-4
0.337

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.337

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.337

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

NIM-UNI-05f93fcc-6
0.337

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Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1

MAR-TRE-f6f5f473-23
0.337

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O=C1CC(OCc2ccc(NC(=O)Nc3cccnc3)s2)N1

TRY-UNI-bbd40bb4-3
0.337

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Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccnc2)CC1

MAR-TRE-2fd8122f-29
0.337

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1

MAR-TRE-04c86cea-35
0.337

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1

KEI-TRE-d5e2018a-38
0.337

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O=C(NCc1ccc([C@H](O)c2cccs2)s1)C(=O)Nc1cccnc1

MAR-TRE-b77b7921-34
0.333

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.333

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.333

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COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-53
0.333

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Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-f7373dd1-6
0.333

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.330

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O=C(Nc1cccnc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-36
0.330

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.330

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N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-14
0.330

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CC1(C)CC(NC(=O)Nc2cccnc2)CC(C)(C)O1

SAD-SAT-689b7d5a-9
0.330

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COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)Nc2cccnc2)c1OC

MAR-TRE-2fd8122f-55
0.327

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O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccnc3)cc2)CCN1

MAR-TRE-2fd8122f-22
0.327

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O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1

NAU-LAT-445f63e5-6
0.326

View
O=C(Nc1cccnc1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-4
0.326

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NS(=O)(=O)c1cnn(CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-78
0.326

View
O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.326

View
Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.326

View
N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.326

View
Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.326

View
O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.325

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COc1ccc(CC(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-2fd8122f-35
0.324

View
O=C(Nc1cccnc1)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1

MAK-UNK-009ebe36-6
0.324

View
CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)c1

MAR-TRE-d0525fbf-54
0.324

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Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccnc2)CC1

MAR-TRE-2fd8122f-19
0.323

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NCC1(CC(=O)NCC(=O)Nc2cccnc2)CCCCC1

MAR-TRE-04c86cea-81
0.323

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.322

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.321

View
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1

MAR-TRE-2fd8122f-33
0.321

View
O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.320

View
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.320

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Discussion: