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ASINEX-ZINC04386101

 MMsINC code: MMs00330794
Type: Neutral
Formula: C19H13N5OS
SMILES:   s1cncc1-c1nc2c(n1CC=1NC(=O)c3c(N=1)cccc3)cccc2
InChI:   InChI=1/C19H13N5OS/c25-19-12-5-1-2-6-13(12)21-17(23-19)10-24-15-8-4-3-7-14(15)22-18(24)16-9-20-11-26-16/h1-9,11H,10H2,(H,21,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.413 g/mol  logS: -5.82359  SlogP: 3.8998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28899  Sterimol/B1: 3.27135  Sterimol/B2: 3.80615  Sterimol/B3: 5.66113
  Sterimol/B4: 8.82358  Sterimol/L: 13.1931 
 
 Surface and Volume Properties
  Accessible surface: 570.38  Positive charged surface: 336.162  Negative charged surface: 234.218  Volume: 319.625
  Hydrophobic surface: 433.763  Hydrophilic surface: 136.617
 
 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.