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ENAMINE-ZINC03351894

 MMsINC code: MMs01390157
Type: Neutral
Formula: C17H15N3OS
SMILES:   S(CC(=O)NCc1ccccc1)c1ncnc2c1cccc2
InChI:   InChI=1/C17H15N3OS/c21-16(18-10-13-6-2-1-3-7-13)11-22-17-14-8-4-5-9-15(14)19-12-20-17/h1-9,12H,10-11H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.393 g/mol  logS: -5.40755  SlogP: 3.3047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030252  Sterimol/B1: 3.61722  Sterimol/B2: 3.61761  Sterimol/B3: 4.11477
  Sterimol/B4: 4.94945  Sterimol/L: 18.9698 
 
 Surface and Volume Properties
  Accessible surface: 576.186  Positive charged surface: 339.636  Negative charged surface: 230.586  Volume: 296.875
  Hydrophobic surface: 429.941  Hydrophilic surface: 146.245
 
 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.