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ASINEX-ZINC00241731

 MMsINC code: MMs00097402
Type: Neutral
Formula: C12H13NO2S2
SMILES:   s1cccc1S(=O)(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C12H13NO2S2/c1-9-5-3-6-10(2)12(9)13-17(14,15)11-7-4-8-16-11/h3-8,13H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.373 g/mol  logS: -3.33267  SlogP: 3.16574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255576  Sterimol/B1: 2.50339  Sterimol/B2: 2.9559  Sterimol/B3: 5.67973
  Sterimol/B4: 6.39514  Sterimol/L: 11.5933 
 
 Surface and Volume Properties
  Accessible surface: 435.266  Positive charged surface: 219.536  Negative charged surface: 215.73  Volume: 236
  Hydrophobic surface: 368.534  Hydrophilic surface: 66.732
 
 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.