Molecule Details

Molecular Properties
SMILES:
CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl
MW: 291.08
Fraction sp3: 0.64
HBA: 5
HBD: 2
Rotatable Bonds: 8
TPSA: 67.01
cLogP: 2.25
Covalent Warhead:
Covalent Fragment:

Carboxylic acid esters

Filter6_benzyl_halide

aliphatic ester, not lactones

Ester

Long aliphatic chain

Alkyl Halide

COC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-27
0.804

View
CCOC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-88
0.684

View
COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.550

View
CCOC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-23
0.540

View
NC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-73
0.533

View
NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-9
0.532

View
O=C(O)C(CCl)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-42
0.525

View
O=C(O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-7
0.525

View
CCOC(=O)C(CCSC)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-97
0.522

View
O=C(O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-72
0.517

View
O=C(O)C(CCO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-36
0.516

View
NC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-39
0.508

View
O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-24
0.500

View
COC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-56
0.493

View
NC(=O)NCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-16
0.492

View
COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC

MAR-TRE-423310b6-26
0.492

View
NC(CSCC(Nc1c[nH]nc1CCl)C(=O)O)C(=O)O

MAR-TRE-423310b6-31
0.478

View
C=CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-29
0.477

View
O=C(O)C(CS(=O)(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-82
0.477

View
O=C(O)C(CS(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-45
0.477

View
O=C(O)CSCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-53
0.471

View
COC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-22
0.469

View
CCC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-83
0.462

View
CC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-54
0.460

View
CC(O)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-49
0.453

View
O=C(O)C(Nc1c[nH]nc1CCl)c1ccccc1F

MAR-TRE-423310b6-68
0.392

View
O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.384

View
O=C(O)CC(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-71
0.382

View
CCOC(CNc1c[nH]nc1CCl)OCC

MAR-TRE-423310b6-15
0.373

View
O=C(O)CCNc1c[nH]nc1CCl

MAR-TRE-423310b6-89
0.364

View
NC(CCC(O)CNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-19
0.360

View
NC(CCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-85
0.356

View
COC(CNc1c[nH]nc1CCl)OC

MAR-TRE-423310b6-55
0.348

View
CSCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-16
0.347

View
NC(CCCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-41
0.347

View
NCCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-69
0.343

View
N=C(N)SCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-8
0.343

View
CCOC(=O)C(C(=O)OCC)N(C=O)c1c[nH]nc1CCl

MAR-TRE-423310b6-75
0.338

View
NC(CCOCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-47
0.333

View
OCC(O)C(O)C(O)C(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-87
0.333

View
COC(=O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-14
0.329

View
O=C(O)CNC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-17
0.319

View
O=C(O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-40
0.319

View
CCOC(=O)C(CC)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-96
0.316

View
CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.315

View
N=C(Nc1c[nH]nc1CCl)SCCCS(=O)(=O)O

MAR-TRE-423310b6-67
0.312

View
O=C(O)CCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-94
0.311

View
NCc1ccc(CNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-28
0.310

View
CCOC(=O)C(c1csc(N)n1)N(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-44
0.310

View
O=C(O)CCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-60
0.307

View
NCCNCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-86
0.306

View
NCCNCCNCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-33
0.306

View
O=S(=O)(O)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-91
0.306

View
O=C(O)CCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-32
0.303

View
N=C(N)NCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-59
0.301

View
COC(=O)CN(c1c[nH]nc1CCl)C(SC)SC

MAR-TRE-423310b6-64
0.299

View
CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.296

View
CSCCC(CO)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-8
0.288

View
NCCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-81
0.288

View
CN(CCCCC(N)C(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-92
0.284

View
ClCc1n[nH]cc1NCc1ccco1

MAR-TRE-423310b6-65
0.284

View
CN(CCCN)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-93
0.282

View
ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.280

View
CN(c1c[nH]nc1CCl)C(C)(C)C(=O)O

MAR-TRE-423310b6-58
0.278

View
Oc1cc(CNc2c[nH]nc2CCl)on1

MAR-TRE-423310b6-50
0.276

View
NS(=O)(=O)c1ccc(CCNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-30
0.275

View
OCc1ccccc1Sc1ccccc1CNc1c[nH]nc1CCl

MAR-TRE-423310b6-25
0.274

View
CCSCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-9
0.269

View
CN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-76
0.268

View
CCOC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-18
0.266

View
CCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-21
0.263

View
CN(c1c[nH]nc1CCl)C(CC(=O)O)C(=O)O

MAR-TRE-423310b6-20
0.263

View
CCOC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-63
0.263

View
CCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-20
0.257

View
CSCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-15
0.257

View
CCOC(=O)C(Br)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-13
0.256

View
CCCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-22
0.253

View
COC1C=CC(CNc2c[nH]nc2CCl)(OC)O1

MAR-TRE-423310b6-18
0.253

View
CCOC(=O)Cc1csc(N(C=O)c2c[nH]nc2CCl)n1

MAR-TRE-423310b6-78
0.253

View
CCOC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O

MAR-TRE-e86a56b5-9
0.250

View
CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.247

View
CCOC(CCNC(=O)c1conc1CCl)OCC

MAR-TRE-a78003aa-41
0.244

View
CCOC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-28
0.241

View
O=C(O)C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-77
0.241

View
CCC(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-67
0.241

View
CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.241

View
CCOC(OCC)C(=O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-48
0.240

View
CSCCC(C(=O)O)N(C(C)=O)c1cncnc1

MAR-TRE-85681e92-41
0.240

View
ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.238

View
O=C(O)CNCCN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-13
0.237

View
CCOC(=O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-16
0.237

View
COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.236

View
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.235

View
CCOC(=O)C(C)(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-89
0.235

View
CCOC(=O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-62
0.234

View
CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-41
0.233

View
CSCC[C@H](NC(=O)Nc1cccnc1)C(=O)N(C)C

SAD-SAT-689b7d5a-10
0.233

View
C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-90
0.231

View
COc1ccc(OC)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-9
0.230

View
COC(CN(C)c1c[nH]nc1CCl)OC

MAR-TRE-423310b6-37
0.230

View

Discussion: