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CHEMBRIDGE-ZINC02840928

 MMsINC code: MMs00724416
Type: Neutral
Formula: C18H15ClN2O3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(CCCC#N)C1=O)cccc2
InChI:   InChI=1/C18H15ClN2O3S/c19-16-8-7-15(25-16)14(22)11-18(24)12-5-1-2-6-13(12)21(17(18)23)10-4-3-9-20/h1-2,5-8,24H,3-4,10-11H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=64.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.848 g/mol  logS: -4.69529  SlogP: 3.82398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075552  Sterimol/B1: 2.54996  Sterimol/B2: 3.84324  Sterimol/B3: 4.21761
  Sterimol/B4: 8.96337  Sterimol/L: 17.8974 
 
 Surface and Volume Properties
  Accessible surface: 606.589  Positive charged surface: 288.951  Negative charged surface: 317.637  Volume: 327.125
  Hydrophobic surface: 452.126  Hydrophilic surface: 154.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.