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ENAMINE-ZINC03166672

 MMsINC code: MMs01292866
Type: Neutral
Formula: C19H16N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCc1ccncc1)C)-c1ccccc1
InChI:   InChI=1/C19H16N4OS/c1-13-16-11-17(18(24)21-12-14-7-9-20-10-8-14)25-19(16)23(22-13)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.43 g/mol  logS: -4.92592  SlogP: 3.98682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469954  Sterimol/B1: 2.1197  Sterimol/B2: 3.41328  Sterimol/B3: 3.83114
  Sterimol/B4: 10.0673  Sterimol/L: 16.004 
 
 Surface and Volume Properties
  Accessible surface: 613.464  Positive charged surface: 353.315  Negative charged surface: 254.473  Volume: 328
  Hydrophobic surface: 536.228  Hydrophilic surface: 77.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.