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ENAMINE-ZINC03885601

 MMsINC code: MMs01527374
Type: Neutral
Formula: C18H14N4O2S
SMILES:   s1c2c(nc1C=1C(=O)CN(NC(=O)c3ccccc3)C=1N)cccc2
InChI:   InChI=1/C18H14N4O2S/c19-16-15(18-20-12-8-4-5-9-14(12)25-18)13(23)10-22(16)21-17(24)11-6-2-1-3-7-11/h1-9H,10,19H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.402 g/mol  logS: -4.39718  SlogP: 2.1533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323185  Sterimol/B1: 3.34837  Sterimol/B2: 3.55711  Sterimol/B3: 3.76327
  Sterimol/B4: 5.85361  Sterimol/L: 19.3124 
 
 Surface and Volume Properties
  Accessible surface: 592.657  Positive charged surface: 322.558  Negative charged surface: 270.099  Volume: 313
  Hydrophobic surface: 433.623  Hydrophilic surface: 159.034
 
 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.