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CHEMBRIDGE-ZINC00316370

 MMsINC code: MMs00607676
Type: Neutral
Formula: C15H11ClN2OS
SMILES:   Clc1cc(ccc1C)C(=O)Nc1sc2c(n1)cccc2
InChI:   InChI=1/C15H11ClN2OS/c1-9-6-7-10(8-11(9)16)14(19)18-15-17-12-4-2-3-5-13(12)20-15/h2-8H,1H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.785 g/mol  logS: -5.53648  SlogP: 4.51042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00248755  Sterimol/B1: 2.18072  Sterimol/B2: 2.51222  Sterimol/B3: 4.30822
  Sterimol/B4: 4.47561  Sterimol/L: 17.0945 
 
 Surface and Volume Properties
  Accessible surface: 516.539  Positive charged surface: 239.638  Negative charged surface: 276.901  Volume: 266
  Hydrophobic surface: 437.244  Hydrophilic surface: 79.295
 
 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.