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ENAMINE-ZINC03167639

 MMsINC code: MMs01293163
Type: Neutral
Formula: C23H21NO3S
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C23H21NO3S/c1-3-27-23(26)21-19(18-12-9-16(2)10-13-18)15-28-22(21)24-20(25)14-11-17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,24,25)/b14-11+

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Potential Energy
Epot(MMFF94)=93.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -7.43494  SlogP: 5.55212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291578  Sterimol/B1: 2.09203  Sterimol/B2: 2.52106  Sterimol/B3: 4.96062
  Sterimol/B4: 9.07044  Sterimol/L: 20.8528 
 
 Surface and Volume Properties
  Accessible surface: 701.233  Positive charged surface: 381.608  Negative charged surface: 319.626  Volume: 379.625
  Hydrophobic surface: 613.296  Hydrophilic surface: 87.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.