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APOLLO-ZINC00150557

 MMsINC code: MMs00043598
Type: Neutral
Formula: C12H8ClNO4S
SMILES:   Clc1cc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C12H8ClNO4S/c13-9-6-7-12(11(8-9)14(15)16)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)=108.734 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: 0.179614  Sterimol/B1: 2.85276  Sterimol/B2: 3.58077  Sterimol/B3: 5.08382
  Sterimol/B4: 5.43752  Sterimol/L: 13.0706 
 
 Surface and Volume Properties
  Accessible surface: 444.645  Positive charged surface: 152.395  Negative charged surface: 292.249  Volume: 229.625
  Hydrophobic surface: 343.655  Hydrophilic surface: 100.99
 
 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.