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PUBCHEM-ZINC00332485

 MMsINC code: MMs02656986
Type: Neutral
Formula: C13H10ClNO2S
SMILES:   ClCc1cc([N+](=O)[O-])ccc1Sc1ccccc1
InChI:   InChI=1/C13H10ClNO2S/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.747 g/mol  logS: -5.75921  SlogP: 4.7512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106674  Sterimol/B1: 3.59989  Sterimol/B2: 3.81286  Sterimol/B3: 4.64
  Sterimol/B4: 5.80659  Sterimol/L: 13.4927 
 
 Surface and Volume Properties
  Accessible surface: 472.814  Positive charged surface: 195.25  Negative charged surface: 277.564  Volume: 240.25
  Hydrophobic surface: 293.566  Hydrophilic surface: 179.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.