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ASINEX-ZINC00041344

 MMsINC code: MMs00062769
Type: Neutral
Formula: C14H13N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC)C)-c1ccccc1
InChI:   InChI=1/C14H13N3OS/c1-9-11-8-12(13(18)15-2)19-14(11)17(16-9)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -4.41616  SlogP: 2.75502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026794  Sterimol/B1: 2.01997  Sterimol/B2: 2.5289  Sterimol/B3: 2.97484
  Sterimol/B4: 8.99352  Sterimol/L: 14.6582 
 
 Surface and Volume Properties
  Accessible surface: 496.506  Positive charged surface: 281.882  Negative charged surface: 208.948  Volume: 252.875
  Hydrophobic surface: 432.413  Hydrophilic surface: 64.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.