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ENAMINE-ZINC05937261

 MMsINC code: MMs01646250
Type: Neutral
Formula: C19H16N4OS3
SMILES:   s1cc(nc1NC(=O)CSc1ncnc2sccc12)-c1ccc(cc1)CC
InChI:   InChI=1/C19H16N4OS3/c1-2-12-3-5-13(6-4-12)15-9-27-19(22-15)23-16(24)10-26-18-14-7-8-25-17(14)20-11-21-18/h3-9,11H,2,10H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.562 g/mol  logS: -8.73745  SlogP: 5.10797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00702605  Sterimol/B1: 2.05262  Sterimol/B2: 3.47128  Sterimol/B3: 4.24136
  Sterimol/B4: 5.50247  Sterimol/L: 23.2542 
 
 Surface and Volume Properties
  Accessible surface: 675.765  Positive charged surface: 358.209  Negative charged surface: 312.098  Volume: 360.5
  Hydrophobic surface: 486.772  Hydrophilic surface: 188.993
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.