Molecule Details

MAK-UNK-212f693e-21 View Submission
O=C(Cl)N1CCC(Oc2ccsc2)CC1
Molecular Properties
SMILES:
O=C(Cl)N1CCC(Oc2ccsc2)CC1
MW: 245.03
Fraction sp3: 0.5
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 29.54
cLogP: 2.95
Covalent Warhead: ✗
Covalent Fragment: ✔️

carbonyl_halide

acid halide

Acyl halides and analogues

Filter52_NC_haloamine

Filter2_acyl_phosphyl_sulfonyl_halide

acyl halide

N-C-Hal or cyano methyl

acid halide

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

LON-WEI-8f408cad-3

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.761

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.745

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.714

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.706

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C#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-22
0.706

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.700

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O=NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-29
0.686

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O=C(C=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-27
0.686

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.686

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N=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-25
0.686

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O=C(N=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-28
0.673

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NC#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-26
0.667

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O=CC(=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-30
0.654

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.492

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O=C(CCl)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-12
0.484

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.456

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.452

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.450

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.356

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O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.356

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.349

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.328

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.323

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.318

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.311

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.308

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.303

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.303

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

MAK-UNK-10dfa458-18
0.292

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O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.288

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.278

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.277

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.277

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-4c6b313a-1
0.274

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-11
0.274

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-10
0.274

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CC(=O)NC(Cc1ccc(OC2CCN(Cc3ccsc3)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-11
0.274

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C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.273

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.270

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

MAT-POS-ee51dedd-2
0.269

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.269

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CC(=O)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-19
0.267

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NS(=O)(=O)c1ccc(N2CCC(COc3ccsc3)CC2)cc1

WAR-XCH-b6889685-19
0.267

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O=C(Nc1ccccc1OC1CCN(Cc2ccsc2)CC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-1
0.266

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

MAK-UNK-6ca90168-20
0.266

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O=C(c1ccsc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-4
0.266

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.258

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

SAD-SAT-bc31ec01-9
0.258

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.258

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.258

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.257

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.254

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.254

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14
0.254

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.254

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.254

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.253

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.250

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NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1

MAK-UNK-e4a48a85-1
0.250

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O=S1(=O)CC(OC2CCN(Cc3ccsc3)CC2)C1

MAK-UNK-a7992eb3-15
0.250

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O=C(NCC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-93e7aadc-1
0.247

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Cc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1

MAK-UNK-acefcb18-31
0.244

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.243

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.242

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CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-e4a48a85-24
0.241

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CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1

GIA-UNK-595fac82-3
0.239

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

MAK-UNK-987948f6-15
0.239

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.238

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.237

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.237

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CNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-1
0.235

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O=C(S)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-1
0.234

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Nc1cnc(OC(=O)N2CCN(C(=O)c3ccsc3)CC2)nc1

LIZ-THE-f118233e-1
0.234

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COc1ccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)cc1

DAN-MCD-0c04f563-1
0.233

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O=C(CCl)N1CCC(c2ccc(O)cc2)OC1

NIM-UNI-43fe0159-3
0.232

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O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-f396e45b-1
0.231

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O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9cdc9f7f-1
0.231

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C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.230

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O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.229

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CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-26
0.229

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.227

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1

MED-UNK-28939ac5-1
0.227

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O=S(=O)(NCCc1ccccc1)C1CC(O)CCN1Cc1ccsc1

MAK-UNK-31051d4e-5
0.227

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O=C([C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CCC1CCCC1)N1CCCC1

MAT-POS-ea426761-61
0.227

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.227

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccsc1

NIR-THE-99f25457-2
0.226

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.225

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-176ca439-4
0.225

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-3c359d2a-1
0.225

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O=C(NC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-7eba3d41-1
0.225

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.224

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.224

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O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCOCC2)C1

DAN-MCD-3ec20f87-1
0.224

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CCCc1c(Cl)[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-28
0.224

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N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LIZ-THE-60ec5b32-1
0.222

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C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)CC1

SAD-SAT-b55127ae-7
0.222

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O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.221

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CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-25
0.220

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CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.220

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.219

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Discussion:

Contributor: Maksym Voznyy - Mon, 11 May 2020 14:40:58 +0000