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NCID-ZINC01569182

 MMsINC code: MMs02229853
Type: Neutral
Formula: C9H8ClNO2S
SMILES:   Clc1cc([N+](=O)[O-])c(SCC=C)cc1
InChI:   InChI=1/C9H8ClNO2S/c1-2-5-14-9-4-3-7(10)6-8(9)11(12)13/h2-4,6H,1,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.687 g/mol  logS: -4.42703  SlogP: 3.5263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350305  Sterimol/B1: 2.34211  Sterimol/B2: 3.30032  Sterimol/B3: 4.34303
  Sterimol/B4: 4.92438  Sterimol/L: 13.5108 
 
 Surface and Volume Properties
  Accessible surface: 410.801  Positive charged surface: 154.132  Negative charged surface: 256.669  Volume: 192.875
  Hydrophobic surface: 259.621  Hydrophilic surface: 151.18
 
 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.