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OTAVA-ZINC00066176

 MMsINC code: MMs02553689
Type: Neutral
Formula: C11H9NO2S2
SMILES:   s1cccc1\C=N\S(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H9NO2S2/c13-16(14,11-6-2-1-3-7-11)12-9-10-5-4-8-15-10/h1-9H/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -3.33938  SlogP: 2.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840322  Sterimol/B1: 3.21242  Sterimol/B2: 3.6171  Sterimol/B3: 3.61954
  Sterimol/B4: 5.04383  Sterimol/L: 14.5061 
 
 Surface and Volume Properties
  Accessible surface: 457.939  Positive charged surface: 189.907  Negative charged surface: 268.032  Volume: 217.125
  Hydrophobic surface: 379.694  Hydrophilic surface: 78.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.