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ENAMINE-ZINC04221302

 MMsINC code: MMs01536515
Type: Neutral
Formula: C19H16N4O2S
SMILES:   S(CC(=O)N1CC(=O)Nc2c1cccc2)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C19H16N4O2S/c1-12-20-14-7-3-2-6-13(14)19(21-12)26-11-18(25)23-10-17(24)22-15-8-4-5-9-16(15)23/h2-9H,10-11H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -5.70074  SlogP: 3.01562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166741  Sterimol/B1: 2.01632  Sterimol/B2: 2.54852  Sterimol/B3: 3.14656
  Sterimol/B4: 8.54553  Sterimol/L: 17.824 
 
 Surface and Volume Properties
  Accessible surface: 601.053  Positive charged surface: 341.044  Negative charged surface: 254.7  Volume: 328.75
  Hydrophobic surface: 436.448  Hydrophilic surface: 164.605
 
 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.