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ENAMINE-ZINC06648598

 MMsINC code: MMs01690127
Type: Neutral
Formula: C19H16N4O2S
SMILES:   s1c(nnc1-c1ccccc1)-c1c[nH]nc1-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C19H16N4O2S/c1-2-11-8-13(16(25)9-15(11)24)17-14(10-20-21-17)19-23-22-18(26-19)12-6-4-3-5-7-12/h3-10,24-25H,2H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -6.87568  SlogP: 4.23577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847358  Sterimol/B1: 2.23591  Sterimol/B2: 2.40899  Sterimol/B3: 5.67173
  Sterimol/B4: 9.68974  Sterimol/L: 15.3655 
 
 Surface and Volume Properties
  Accessible surface: 609.5  Positive charged surface: 342.445  Negative charged surface: 267.055  Volume: 332.5
  Hydrophobic surface: 390.262  Hydrophilic surface: 219.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.