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PUBCHEM-ZINC00508599

 MMsINC code: MMs02695496
Type: Neutral
Formula: C16H12ClN3O2S
SMILES:   Clc1ccccc1OCC(=O)NC(=S)Nc1ccccc1C#N
InChI:   InChI=1/C16H12ClN3O2S/c17-12-6-2-4-8-14(12)22-10-15(21)20-16(23)19-13-7-3-1-5-11(13)9-18/h1-8H,10H2,(H2,19,20,21,23)

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Potential Energy
Epot(MMFF94)=135.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.81 g/mol  logS: -5.9804  SlogP: 3.10368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172352  Sterimol/B1: 2.76734  Sterimol/B2: 3.26174  Sterimol/B3: 4.04869
  Sterimol/B4: 6.11887  Sterimol/L: 18.5618 
 
 Surface and Volume Properties
  Accessible surface: 581.771  Positive charged surface: 273.091  Negative charged surface: 308.68  Volume: 301.875
  Hydrophobic surface: 397.84  Hydrophilic surface: 183.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.