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CHEMBRIDGE-ZINC00043880

 MMsINC code: MMs00584573
Type: Neutral
Formula: C11H7NO3S
SMILES:   s1cccc1C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H7NO3S/c13-11(10-2-1-7-16-10)8-3-5-9(6-4-8)12(14)15/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.247 g/mol  logS: -4.05459  SlogP: 2.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143574  Sterimol/B1: 2.59594  Sterimol/B2: 2.59664  Sterimol/B3: 3.54307
  Sterimol/B4: 4.48287  Sterimol/L: 13.9502 
 
 Surface and Volume Properties
  Accessible surface: 405.141  Positive charged surface: 144.386  Negative charged surface: 260.755  Volume: 196.125
  Hydrophobic surface: 286.755  Hydrophilic surface: 118.386
 
 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.