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NCID-ZINC01600012

 MMsINC code: MMs02253214
Type: Neutral
Formula: C11H7NO3S
SMILES:   s1cccc1C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H7NO3S/c13-11(10-5-2-6-16-10)8-3-1-4-9(7-8)12(14)15/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2732 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: 0.0206039  Sterimol/B1: 2.4612  Sterimol/B2: 2.72553  Sterimol/B3: 2.97858
  Sterimol/B4: 6.28324  Sterimol/L: 12.3322 
 
 Surface and Volume Properties
  Accessible surface: 400.889  Positive charged surface: 148.572  Negative charged surface: 252.317  Volume: 197.125
  Hydrophobic surface: 286.991  Hydrophilic surface: 113.898
 
 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.