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ASINEX-ZINC00171251

 MMsINC code: MMs00083876
Type: Neutral
Formula: C11H15NO2S2
SMILES:   s1cccc1S(=O)(=O)NC1C2CC(C1)CC2
InChI:   InChI=1/C11H15NO2S2/c13-16(14,11-2-1-5-15-11)12-10-7-8-3-4-9(10)6-8/h1-2,5,8-10,12H,3-4,6-7H2/t8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.378 g/mol  logS: -2.75874  SlogP: 2.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164155  Sterimol/B1: 2.99672  Sterimol/B2: 3.17284  Sterimol/B3: 4.29227
  Sterimol/B4: 5.68926  Sterimol/L: 11.8884 
 
 Surface and Volume Properties
  Accessible surface: 433.135  Positive charged surface: 237.127  Negative charged surface: 196.008  Volume: 225.625
  Hydrophobic surface: 352.922  Hydrophilic surface: 80.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.