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ACROSORGANICS-ZINC00500614

 MMsINC code: MMs00008017
Type: Neutral
Formula: C12H9NO2S
SMILES:   S(c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8784 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: 0.10881  Sterimol/B1: 2.79204  Sterimol/B2: 3.47227  Sterimol/B3: 3.75309
  Sterimol/B4: 5.54148  Sterimol/L: 13.6485 
 
 Surface and Volume Properties
  Accessible surface: 420.537  Positive charged surface: 175.646  Negative charged surface: 244.89  Volume: 208.875
  Hydrophobic surface: 305.332  Hydrophilic surface: 115.205
 
 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.