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ENAMINE-ZINC06269811

 MMsINC code: MMs01660415
Type: Neutral
Formula: C21H17N5OS
SMILES:   s1cccc1-c1nn(cc1\C=N\NC(=O)c1ccc(N)cc1)-c1ccccc1
InChI:   InChI=1/C21H17N5OS/c22-17-10-8-15(9-11-17)21(27)24-23-13-16-14-26(18-5-2-1-3-6-18)25-20(16)19-7-4-12-28-19/h1-14H,22H2,(H,24,27)/b23-13+

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Potential Energy
Epot(MMFF94)=140.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.467 g/mol  logS: -5.43067  SlogP: 3.9469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00298512  Sterimol/B1: 2.56328  Sterimol/B2: 3.12706  Sterimol/B3: 3.49124
  Sterimol/B4: 8.26915  Sterimol/L: 20.7985 
 
 Surface and Volume Properties
  Accessible surface: 653.397  Positive charged surface: 359.478  Negative charged surface: 293.918  Volume: 362.625
  Hydrophobic surface: 505.047  Hydrophilic surface: 148.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.