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PUBCHEM-ZINC02833165

 MMsINC code: MMs02933462
Type: Neutral
Formula: C17H22N2O4S2
SMILES:   S(=O)(=O)(NCCCC)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C17H22N2O4S2/c1-2-3-13-18-25(22,23)17-11-9-16(10-12-17)19-24(20,21)14-15-7-5-4-6-8-15/h4-12,18-19H,2-3,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.505 g/mol  logS: -3.87294  SlogP: 2.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047379  Sterimol/B1: 2.87526  Sterimol/B2: 3.32358  Sterimol/B3: 4.53864
  Sterimol/B4: 6.45988  Sterimol/L: 20.1148 
 
 Surface and Volume Properties
  Accessible surface: 642.656  Positive charged surface: 371.958  Negative charged surface: 270.698  Volume: 343.625
  Hydrophobic surface: 459.604  Hydrophilic surface: 183.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.