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ENAMINE-ZINC05017495

 MMsINC code: MMs01575239
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2N=CN(CC(=O)NCc3ccc(OC)cc3)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C23H21N3O3S/c1-15-20(17-6-4-3-5-7-17)21-22(30-15)25-14-26(23(21)28)13-19(27)24-12-16-8-10-18(29-2)11-9-16/h3-11,14H,12-13H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=77.9926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -6.67737  SlogP: 4.43052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323324  Sterimol/B1: 2.55576  Sterimol/B2: 4.03766  Sterimol/B3: 4.91606
  Sterimol/B4: 6.86987  Sterimol/L: 20.5005 
 
 Surface and Volume Properties
  Accessible surface: 704.415  Positive charged surface: 438.411  Negative charged surface: 266.004  Volume: 390.375
  Hydrophobic surface: 586.188  Hydrophilic surface: 118.227
 
 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.