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CHEMBRIDGE-ZINC00645744

 MMsINC code: MMs00637752
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1CC)C2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C23H21N3O3S/c1-3-15-6-4-5-7-19(15)25-20(27)12-26-14-24-22-21(23(26)28)18(13-30-22)16-8-10-17(29-2)11-9-16/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=99.6695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.09563  SlogP: 4.74037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135024  Sterimol/B1: 2.31391  Sterimol/B2: 5.04188  Sterimol/B3: 6.70581
  Sterimol/B4: 8.43165  Sterimol/L: 14.9096 
 
 Surface and Volume Properties
  Accessible surface: 694.206  Positive charged surface: 422.614  Negative charged surface: 271.593  Volume: 392.5
  Hydrophobic surface: 581.502  Hydrophilic surface: 112.704
 
 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.