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APOLLO-ZINC02577801

 MMsINC code: MMs00055287
Type: Neutral
Formula: C12H7Cl2NO2S
SMILES:   Clc1cc([N+](=O)[O-])c(Sc2ccccc2)cc1Cl
InChI:   InChI=1/C12H7Cl2NO2S/c13-9-6-11(15(16)17)12(7-10(9)14)18-8-4-2-1-3-5-8/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.165 g/mol  logS: -6.48895  SlogP: 5.0528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113441  Sterimol/B1: 3.60586  Sterimol/B2: 3.73279  Sterimol/B3: 5.18382
  Sterimol/B4: 5.25077  Sterimol/L: 12.5905 
 
 Surface and Volume Properties
  Accessible surface: 464.229  Positive charged surface: 152.697  Negative charged surface: 311.532  Volume: 236.125
  Hydrophobic surface: 367.682  Hydrophilic surface: 96.547
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.