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KEYORGANICS-ZINC01399955

 MMsINC code: MMs02105800
Type: Neutral
Formula: C16H11ClN2OS
SMILES:   Clc1ccccc1Nc1sc(cn1)C(=O)c1ccccc1
InChI:   InChI=1/C16H11ClN2OS/c17-12-8-4-5-9-13(12)19-16-18-10-14(21-16)15(20)11-6-2-1-3-7-11/h1-10H,(H,18,19)

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Potential Energy
Epot(MMFF94)=99.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.796 g/mol  logS: -5.43659  SlogP: 4.7711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137797  Sterimol/B1: 2.53926  Sterimol/B2: 3.23455  Sterimol/B3: 3.86583
  Sterimol/B4: 5.67495  Sterimol/L: 16.8238 
 
 Surface and Volume Properties
  Accessible surface: 519.967  Positive charged surface: 245.782  Negative charged surface: 274.185  Volume: 277.125
  Hydrophobic surface: 459.09  Hydrophilic surface: 60.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.