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APOLLO-ZINC00581316

 MMsINC code: MMs00048893
Type: Neutral
Formula: C12H9NO2S
SMILES:   S(c1ccccc1[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C12H9NO2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.275 g/mol  logS: -5.02037  SlogP: 3.746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114959  Sterimol/B1: 3.60595  Sterimol/B2: 3.72729  Sterimol/B3: 4.17457
  Sterimol/B4: 5.05821  Sterimol/L: 12.5027 
 
 Surface and Volume Properties
  Accessible surface: 419.092  Positive charged surface: 191.393  Negative charged surface: 227.7  Volume: 207.75
  Hydrophobic surface: 322.545  Hydrophilic surface: 96.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.