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MAYBRIDGE-ZINC00145477

 MMsINC code: MMs02140493
Type: Neutral
Formula: C12H8ClNO4S
SMILES:   Clc1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H8ClNO4S/c13-11-8-9(14(15)16)6-7-12(11)19(17,18)10-4-2-1-3-5-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.718 g/mol  logS: -4.87395  SlogP: 3.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141242  Sterimol/B1: 2.39526  Sterimol/B2: 3.72149  Sterimol/B3: 4.57562
  Sterimol/B4: 5.72519  Sterimol/L: 13.3927 
 
 Surface and Volume Properties
  Accessible surface: 453.38  Positive charged surface: 152.931  Negative charged surface: 300.45  Volume: 230.875
  Hydrophobic surface: 316.352  Hydrophilic surface: 137.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.