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CHEMDIV-ZINC04881051

 MMsINC code: MMs00960275
Type: Neutral
Formula: C18H14ClN3O2S
SMILES:   Clc1cc(ccc1)-c1onc(c1)C(=O)Nc1sc(C)c(CC)c1C#N
InChI:   InChI=1/C18H14ClN3O2S/c1-3-13-10(2)25-18(14(13)9-20)21-17(23)15-8-16(24-22-15)11-5-4-6-12(19)7-11/h4-8H,3H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=82.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.848 g/mol  logS: -6.58863  SlogP: 5.05127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108056  Sterimol/B1: 2.05261  Sterimol/B2: 3.72209  Sterimol/B3: 4.39902
  Sterimol/B4: 5.89366  Sterimol/L: 19.373 
 
 Surface and Volume Properties
  Accessible surface: 612.067  Positive charged surface: 282.4  Negative charged surface: 329.667  Volume: 328.75
  Hydrophobic surface: 458.904  Hydrophilic surface: 153.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.