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ASINEX-ZINC04945300

 MMsINC code: MMs00410250
Type: Neutral
Formula: C15H14N4OS2
SMILES:   s1ccnc1NC(=O)CSc1[nH]c(-c2ccccc2)c(n1)C
InChI:   InChI=1/C15H14N4OS2/c1-10-13(11-5-3-2-4-6-11)19-15(17-10)22-9-12(20)18-14-16-7-8-21-14/h2-8H,9H2,1H3,(H,17,19)(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.436 g/mol  logS: -5.78861  SlogP: 3.57242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135982  Sterimol/B1: 2.06107  Sterimol/B2: 2.14774  Sterimol/B3: 3.38387
  Sterimol/B4: 6.2742  Sterimol/L: 19.9862 
 
 Surface and Volume Properties
  Accessible surface: 577.381  Positive charged surface: 334.23  Negative charged surface: 243.151  Volume: 294
  Hydrophobic surface: 426.548  Hydrophilic surface: 150.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.