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ENAMINE-ZINC03278329

 MMsINC code: MMs01346518
Type: Neutral
Formula: C23H20N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCc1ccc(cc1)C#N)=O)c1cc(ccc1C)C
InChI:   InChI=1/C23H20N2O4S/c1-16-7-8-17(2)22(13-16)30(27,28)25-21-6-4-3-5-20(21)23(26)29-15-19-11-9-18(14-24)10-12-19/h3-13,25H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=96.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -6.18167  SlogP: 4.59932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518173  Sterimol/B1: 3.34165  Sterimol/B2: 3.93898  Sterimol/B3: 4.09998
  Sterimol/B4: 7.00293  Sterimol/L: 21.3188 
 
 Surface and Volume Properties
  Accessible surface: 686.377  Positive charged surface: 361.921  Negative charged surface: 324.456  Volume: 386.875
  Hydrophobic surface: 510.505  Hydrophilic surface: 175.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.