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ASINEX-ZINC00691977

 MMsINC code: MMs00149034
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)NCC2OCCC2)cc1)c1ccc(cc1)C
InChI:   InChI=1/C18H22N2O5S2/c1-14-4-8-18(9-5-14)27(23,24)20-15-6-10-17(11-7-15)26(21,22)19-13-16-3-2-12-25-16/h4-11,16,19-20H,2-3,12-13H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=37.5361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -4.05364  SlogP: 2.25312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463404  Sterimol/B1: 2.37636  Sterimol/B2: 3.34319  Sterimol/B3: 3.81884
  Sterimol/B4: 7.90774  Sterimol/L: 18.9271 
 
 Surface and Volume Properties
  Accessible surface: 657.677  Positive charged surface: 394.885  Negative charged surface: 262.793  Volume: 359
  Hydrophobic surface: 483.181  Hydrophilic surface: 174.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.