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ASINEX-ZINC06680402

 MMsINC code: MMs00444217
Type: Neutral
Formula: C13H16N2O3S3
SMILES:   s1cc(S(=O)(=O)N(CC)C)cc1C(=O)NCc1sccc1
InChI:   InChI=1/C13H16N2O3S3/c1-3-15(2)21(17,18)11-7-12(20-9-11)13(16)14-8-10-5-4-6-19-10/h4-7,9H,3,8H2,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.48 g/mol  logS: -3.15302  SlogP: 2.6464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693687  Sterimol/B1: 2.48285  Sterimol/B2: 2.95191  Sterimol/B3: 4.87934
  Sterimol/B4: 6.17574  Sterimol/L: 16.7525 
 
 Surface and Volume Properties
  Accessible surface: 560.792  Positive charged surface: 286.542  Negative charged surface: 274.25  Volume: 294.25
  Hydrophobic surface: 430.488  Hydrophilic surface: 130.304
 
 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.