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ASINEX-ZINC03100943

 MMsINC code: MMs00286013
Type: Neutral
Formula: C17H22N2O4S2
SMILES:   S(=O)(=O)(NCCCCCNS(=O)(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H22N2O4S2/c20-24(21,16-10-4-1-5-11-16)18-14-8-3-9-15-19-25(22,23)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-19H,3,8-9,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.84538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.505 g/mol  logS: -3.46049  SlogP: 2.1137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596028  Sterimol/B1: 2.92294  Sterimol/B2: 3.39181  Sterimol/B3: 5.80186
  Sterimol/B4: 5.89442  Sterimol/L: 18.6793 
 
 Surface and Volume Properties
  Accessible surface: 651.018  Positive charged surface: 356.35  Negative charged surface: 294.668  Volume: 343.5
  Hydrophobic surface: 487.64  Hydrophilic surface: 163.378
 
 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.