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CHEMBRIDGE-ZINC00226376

 MMsINC code: MMs00596655
Type: Neutral
Formula: C16H13ClN2OS
SMILES:   Clc1ccc(SCc2nn(-c3ccccc3)c(O)c2)cc1
InChI:   InChI=1/C16H13ClN2OS/c17-12-6-8-15(9-7-12)21-11-13-10-16(20)19(18-13)14-4-2-1-3-5-14/h1-10,20H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.812 g/mol  logS: -5.16461  SlogP: 4.79  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553173  Sterimol/B1: 3.30152  Sterimol/B2: 3.4841  Sterimol/B3: 3.91541
  Sterimol/B4: 5.69771  Sterimol/L: 18.6527 
 
 Surface and Volume Properties
  Accessible surface: 556.735  Positive charged surface: 242.437  Negative charged surface: 314.298  Volume: 286.625
  Hydrophobic surface: 469.479  Hydrophilic surface: 87.256
 
 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.