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PUBCHEM-ZINC02173367

 MMsINC code: MMs02881066
Type: Neutral
Formula: C12H7NO5S
SMILES:   S1(=O)(=O)c2cc([N+](=O)[O-])ccc2Oc2c1cccc2
InChI:   InChI=1/C12H7NO5S/c14-13(15)8-5-6-10-12(7-8)19(16,17)11-4-2-1-3-9(11)18-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.256 g/mol  logS: -4.68861  SlogP: 2.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199211  Sterimol/B1: 2.32572  Sterimol/B2: 3.43477  Sterimol/B3: 3.76005
  Sterimol/B4: 5.20481  Sterimol/L: 14.0054 
 
 Surface and Volume Properties
  Accessible surface: 432.11  Positive charged surface: 161.053  Negative charged surface: 271.058  Volume: 214.5
  Hydrophobic surface: 284.836  Hydrophilic surface: 147.274
 
 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.