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CHEMBRIDGE-ZINC00608456

 MMsINC code: MMs00632921
Type: Neutral
Formula: C17H14ClN3OS
SMILES:   Clc1ccc(cc1)-c1nc(SCc2ccccc2)n(n1)C(=O)C
InChI:   InChI=1/C17H14ClN3OS/c1-12(22)21-17(23-11-13-5-3-2-4-6-13)19-16(20-21)14-7-9-15(18)10-8-14/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.838 g/mol  logS: -7.08305  SlogP: 4.8173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455528  Sterimol/B1: 2.38858  Sterimol/B2: 3.61477  Sterimol/B3: 3.62087
  Sterimol/B4: 10.3531  Sterimol/L: 17.4521 
 
 Surface and Volume Properties
  Accessible surface: 600.579  Positive charged surface: 294.173  Negative charged surface: 306.407  Volume: 312.375
  Hydrophobic surface: 506.504  Hydrophilic surface: 94.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.