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ASINEX-ZINC06680507

 MMsINC code: MMs00444307
Type: Neutral
Formula: C15H18N2O3S3
SMILES:   s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1sccc1
InChI:   InChI=1/C15H18N2O3S3/c18-15(16-10-12-5-4-8-21-12)14-9-13(11-22-14)23(19,20)17-6-2-1-3-7-17/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.518 g/mol  logS: -3.57996  SlogP: 3.1806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635491  Sterimol/B1: 2.45879  Sterimol/B2: 3.92266  Sterimol/B3: 4.41794
  Sterimol/B4: 5.79939  Sterimol/L: 18.613 
 
 Surface and Volume Properties
  Accessible surface: 594.79  Positive charged surface: 312.179  Negative charged surface: 282.611  Volume: 318.375
  Hydrophobic surface: 489.317  Hydrophilic surface: 105.473
 
 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.