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MAYBRIDGE-ZINC00096483

 MMsINC code: MMs02131061
Type: Neutral
Formula: C11H9NO2S2
SMILES:   s1cccc1SCc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H9NO2S2/c13-12(14)10-5-3-9(4-6-10)8-16-11-2-1-7-15-11/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -4.92942  SlogP: 4.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514035  Sterimol/B1: 3.20288  Sterimol/B2: 3.61685  Sterimol/B3: 3.62046
  Sterimol/B4: 4.03407  Sterimol/L: 15.3668 
 
 Surface and Volume Properties
  Accessible surface: 447.141  Positive charged surface: 176.034  Negative charged surface: 271.107  Volume: 216.375
  Hydrophobic surface: 329.107  Hydrophilic surface: 118.034
 
 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.