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MAYBRIDGE-ZINC00155032

 MMsINC code: MMs02142788
Type: Neutral
Formula: C11H8N2O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C#N
InChI:   InChI=1/C11H8N2O2S2/c12-8-9-4-1-2-5-10(9)13-17(14,15)11-6-3-7-16-11/h1-7,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.329 g/mol  logS: -3.36266  SlogP: 2.42058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304024  Sterimol/B1: 3.07598  Sterimol/B2: 3.90436  Sterimol/B3: 4.88382
  Sterimol/B4: 6.00826  Sterimol/L: 10.9929 
 
 Surface and Volume Properties
  Accessible surface: 433.141  Positive charged surface: 180.954  Negative charged surface: 252.187  Volume: 221
  Hydrophobic surface: 288.377  Hydrophilic surface: 144.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.