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CHEMBRIDGE-ZINC01787580

 MMsINC code: MMs00697612
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccc(OCC)cc1)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O3S/c1-3-29-18-10-8-17(9-11-18)25-20(27)12-26-14-24-22-21(23(26)28)19(13-30-22)16-6-4-15(2)5-7-16/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=93.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.22107  SlogP: 4.87652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763607  Sterimol/B1: 3.60103  Sterimol/B2: 4.32196  Sterimol/B3: 5.03783
  Sterimol/B4: 8.04094  Sterimol/L: 18.9299 
 
 Surface and Volume Properties
  Accessible surface: 707.507  Positive charged surface: 423.212  Negative charged surface: 284.294  Volume: 392.25
  Hydrophobic surface: 581.256  Hydrophilic surface: 126.251
 
 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.