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ENAMINE-ZINC03290092

 MMsINC code: MMs01352804
Type: Neutral
Formula: C17H16N4O2S
SMILES:   S=C(Nc1ccc(cc1)C(OCC)=O)Nc1cc2n[nH]cc2cc1
InChI:   InChI=1/C17H16N4O2S/c1-2-23-16(22)11-3-6-13(7-4-11)19-17(24)20-14-8-5-12-10-18-21-15(12)9-14/h3-10H,2H2,1H3,(H,18,21)(H2,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -5.46035  SlogP: 3.5485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225899  Sterimol/B1: 2.4754  Sterimol/B2: 3.98349  Sterimol/B3: 4.27446
  Sterimol/B4: 4.48736  Sterimol/L: 20.1296 
 
 Surface and Volume Properties
  Accessible surface: 601.894  Positive charged surface: 354.883  Negative charged surface: 241.392  Volume: 309.5
  Hydrophobic surface: 357.053  Hydrophilic surface: 244.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.