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ASINEX-ZINC00791291

 MMsINC code: MMs00164972
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1OCC)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O3S/c1-3-29-19-7-5-4-6-18(19)25-20(27)12-26-14-24-22-21(23(26)28)17(13-30-22)16-10-8-15(2)9-11-16/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=98.5272 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: 0.103212  Sterimol/B1: 2.3735  Sterimol/B2: 5.89242  Sterimol/B3: 6.03298
  Sterimol/B4: 6.87608  Sterimol/L: 18.1217 
 
 Surface and Volume Properties
  Accessible surface: 717.861  Positive charged surface: 428.698  Negative charged surface: 289.163  Volume: 393.75
  Hydrophobic surface: 599.052  Hydrophilic surface: 118.809
 
 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.