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CHEMBLOCK-ZINC02877313

 MMsINC code: MMs00534216
Type: Neutral
Formula: C9H10ClNO2S
SMILES:   Clc1cc([N+](=O)[O-])c(SCCC)cc1
InChI:   InChI=1/C9H10ClNO2S/c1-2-5-14-9-4-3-7(10)6-8(9)11(12)13/h3-4,6H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.703 g/mol  logS: -4.45978  SlogP: 3.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217697  Sterimol/B1: 2.37701  Sterimol/B2: 2.3782  Sterimol/B3: 4.05199
  Sterimol/B4: 5.23552  Sterimol/L: 13.522 
 
 Surface and Volume Properties
  Accessible surface: 416.557  Positive charged surface: 183.468  Negative charged surface: 233.089  Volume: 197.5
  Hydrophobic surface: 297.42  Hydrophilic surface: 119.137
 
 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.