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APOLLO-ZINC00093457

 MMsINC code: MMs00042635
Type: Neutral
Formula: C13H7ClN2O2S
SMILES:   Clc1ccc(Sc2ccc([N+](=O)[O-])cc2C#N)cc1
InChI:   InChI=1/C13H7ClN2O2S/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.73 g/mol  logS: -6.10559  SlogP: 4.27108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964389  Sterimol/B1: 2.48761  Sterimol/B2: 4.83864  Sterimol/B3: 5.31511
  Sterimol/B4: 5.38684  Sterimol/L: 14.6053 
 
 Surface and Volume Properties
  Accessible surface: 480.939  Positive charged surface: 159.329  Negative charged surface: 321.611  Volume: 240.375
  Hydrophobic surface: 299.289  Hydrophilic surface: 181.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.