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ASINEX-ZINC06681777

 MMsINC code: MMs00445254
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(OC(C2)C)C)cc1C(=O)Nc1ccccc1C
InChI:   InChI=1/C18H22N2O4S2/c1-12-6-4-5-7-16(12)19-18(21)17-8-15(11-25-17)26(22,23)20-9-13(2)24-14(3)10-20/h4-8,11,13-14H,9-10H2,1-3H3,(H,19,21)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=85.8366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.18147  SlogP: 3.10672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488487  Sterimol/B1: 2.04597  Sterimol/B2: 2.91988  Sterimol/B3: 5.14661
  Sterimol/B4: 6.72201  Sterimol/L: 18.5809 
 
 Surface and Volume Properties
  Accessible surface: 630.465  Positive charged surface: 354.981  Negative charged surface: 275.483  Volume: 350.5
  Hydrophobic surface: 498.045  Hydrophilic surface: 132.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.