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ENAMINE-ZINC03324317

 MMsINC code: MMs01372110
Type: Neutral
Formula: C22H18N4O2S
SMILES:   s1c(C(=O)C)c(nc1NC(=O)c1n(nc(c1)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C22H18N4O2S/c1-14-20(15(2)27)29-22(23-14)24-21(28)19-13-18(16-9-5-3-6-10-16)25-26(19)17-11-7-4-8-12-17/h3-13H,1-2H3,(H,23,24,28)

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Potential Energy
Epot(MMFF94)=95.2519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.478 g/mol  logS: -6.30683  SlogP: 4.75912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157332  Sterimol/B1: 2.77687  Sterimol/B2: 3.08852  Sterimol/B3: 6.50984
  Sterimol/B4: 7.25997  Sterimol/L: 18.2884 
 
 Surface and Volume Properties
  Accessible surface: 676.41  Positive charged surface: 361.755  Negative charged surface: 314.655  Volume: 372.625
  Hydrophobic surface: 581.293  Hydrophilic surface: 95.117
 
 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.