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ENAMINE-ZINC02623811

 MMsINC code: MMs01257221
Type: Neutral
Formula: C19H16N4O2S
SMILES:   s1c2cc(NC(=O)C3=NN(CC)C(=O)c4c3cccc4)ccc2nc1C
InChI:   InChI=1/C19H16N4O2S/c1-3-23-19(25)14-7-5-4-6-13(14)17(22-23)18(24)21-12-8-9-15-16(10-12)26-11(2)20-15/h4-10H,3H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -5.0865  SlogP: 3.42322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338105  Sterimol/B1: 2.04621  Sterimol/B2: 2.49624  Sterimol/B3: 4.52504
  Sterimol/B4: 9.22879  Sterimol/L: 17.3071 
 
 Surface and Volume Properties
  Accessible surface: 616.149  Positive charged surface: 358.256  Negative charged surface: 257.893  Volume: 328.5
  Hydrophobic surface: 496.809  Hydrophilic surface: 119.34
 
 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.