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ENAMINE-ZINC06929191

 MMsINC code: MMs01712543
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(=O)(=O)(N\N=C(/C)\c1cc2c(cc(OC)cc2)cc1)c1ccc(OCC)cc1
InChI:   InChI=1/C21H22N2O4S/c1-4-27-19-9-11-21(12-10-19)28(24,25)23-22-15(2)16-5-6-18-14-20(26-3)8-7-17(18)13-16/h5-14,23H,4H2,1-3H3/b22-15+

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Potential Energy
Epot(MMFF94)=128.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -6.12465  SlogP: 3.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722475  Sterimol/B1: 2.41323  Sterimol/B2: 2.55257  Sterimol/B3: 5.8221
  Sterimol/B4: 11.0424  Sterimol/L: 16.1172 
 
 Surface and Volume Properties
  Accessible surface: 686.658  Positive charged surface: 406.072  Negative charged surface: 268.124  Volume: 370.125
  Hydrophobic surface: 557.754  Hydrophilic surface: 128.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.