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ASINEX-ZINC00241719

 MMsINC code: MMs00097396
Type: Neutral
Formula: C12H13NO2S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C12H13NO2S2/c1-9-5-6-11(10(2)8-9)13-17(14,15)12-4-3-7-16-12/h3-8,13H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.373 g/mol  logS: -3.64612  SlogP: 3.16574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249198  Sterimol/B1: 3.24024  Sterimol/B2: 3.38629  Sterimol/B3: 4.97262
  Sterimol/B4: 5.97374  Sterimol/L: 12.2046 
 
 Surface and Volume Properties
  Accessible surface: 453.935  Positive charged surface: 222.545  Negative charged surface: 231.39  Volume: 237.125
  Hydrophobic surface: 378.377  Hydrophilic surface: 75.558
 
 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.