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ENAMINE-ZINC06790664

 MMsINC code: MMs01699785
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cccc1CNC(=O)c1cc(S(=O)(=O)N2CC(OC(C2)C)C)ccc1
InChI:   InChI=1/C18H22N2O4S2/c1-13-11-20(12-14(2)24-13)26(22,23)17-7-3-5-15(9-17)18(21)19-10-16-6-4-8-25-16/h3-9,13-14H,10-12H2,1-2H3,(H,19,21)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=64.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -3.96504  SlogP: 2.7424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102004  Sterimol/B1: 1.969  Sterimol/B2: 3.98585  Sterimol/B3: 5.26209
  Sterimol/B4: 8.14368  Sterimol/L: 17.045 
 
 Surface and Volume Properties
  Accessible surface: 623.038  Positive charged surface: 353.186  Negative charged surface: 269.851  Volume: 353.5
  Hydrophobic surface: 471.408  Hydrophilic surface: 151.63
 
 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.