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ASINEX-ZINC00644557

MMsINC code: MMs00144852

Type: Neutral
Formula: C18H22N2O4S2
SMILES:   S(=O)(=O)(N1CCCC1)c1c2c(ccc1)c(S(=O)(=O)N1CCCC1)ccc2
InChI:   InChI=1/C18H22N2O4S2/c21-25(22,19-11-1-2-12-19)17-9-5-8-16-15(17)7-6-10-18(16)26(23,24)20-13-3-4-14-20/h5-10H,1-4,11-14H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.4878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.19464  SlogP: 2.4088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246724  Sterimol/B1: 2.45544  Sterimol/B2: 2.95067  Sterimol/B3: 6.09735
  Sterimol/B4: 7.30767  Sterimol/L: 13.8444 
 
 Surface and Volume Properties
  Accessible surface: 582.659  Positive charged surface: 362.336  Negative charged surface: 214.283  Volume: 342.25
  Hydrophobic surface: 470.934  Hydrophilic surface: 111.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.