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MAYBRIDGE-ZINC00156173

 MMsINC code: MMs02143050
Type: Neutral
Formula: C14H11NO2S2
SMILES:   s1cccc1S(=O)(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C14H11NO2S2/c16-19(17,14-9-4-10-18-14)15-13-8-3-6-11-5-1-2-7-12(11)13/h1-10,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -4.88961  SlogP: 3.7021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285631  Sterimol/B1: 3.20512  Sterimol/B2: 4.10914  Sterimol/B3: 5.11052
  Sterimol/B4: 6.59369  Sterimol/L: 11.6412 
 
 Surface and Volume Properties
  Accessible surface: 463.798  Positive charged surface: 205.468  Negative charged surface: 249.384  Volume: 249.25
  Hydrophobic surface: 386.298  Hydrophilic surface: 77.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.