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ENAMINE-ZINC06648210

 MMsINC code: MMs01689892
Type: Neutral
Formula: C21H16N4OS
SMILES:   s1cc(nc1N(C(=O)c1nc2c(nc1)cccc2)CC=C)-c1ccccc1
InChI:   InChI=1/C21H16N4OS/c1-2-12-25(21-24-19(14-27-21)15-8-4-3-5-9-15)20(26)18-13-22-16-10-6-7-11-17(16)23-18/h2-11,13-14H,1,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.452 g/mol  logS: -5.06378  SlogP: 4.5861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148598  Sterimol/B1: 2.4265  Sterimol/B2: 2.51352  Sterimol/B3: 3.92424
  Sterimol/B4: 7.08703  Sterimol/L: 18.8073 
 
 Surface and Volume Properties
  Accessible surface: 600.031  Positive charged surface: 328.352  Negative charged surface: 271.679  Volume: 346.5
  Hydrophobic surface: 484.745  Hydrophilic surface: 115.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.