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PUBCHEM-ZINC00268085

 MMsINC code: MMs02648306
Type: Neutral
Formula: C13H7ClN2O3S
SMILES:   Clc1nsc2c1c(Oc1ccccc1)cc([N+](=O)[O-])c2
InChI:   InChI=1/C13H7ClN2O3S/c14-13-12-10(19-9-4-2-1-3-5-9)6-8(16(17)18)7-11(12)20-15-13/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.729 g/mol  logS: -5.5515  SlogP: 4.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101333  Sterimol/B1: 3.43245  Sterimol/B2: 3.51743  Sterimol/B3: 5.44358
  Sterimol/B4: 6.0785  Sterimol/L: 13.3422 
 
 Surface and Volume Properties
  Accessible surface: 474.323  Positive charged surface: 209.24  Negative charged surface: 260.511  Volume: 242.625
  Hydrophobic surface: 361.343  Hydrophilic surface: 112.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.