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ASINEX-ZINC04945301

 MMsINC code: MMs00410251
Type: Neutral
Formula: C19H16N4OS2
SMILES:   s1c2c(nc1NC(=O)CSc1[nH]c(-c3ccccc3)c(n1)C)cccc2
InChI:   InChI=1/C19H16N4OS2/c1-12-17(13-7-3-2-4-8-13)23-18(20-12)25-11-16(24)22-19-21-14-9-5-6-10-15(14)26-19/h2-10H,11H2,1H3,(H,20,23)(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.496 g/mol  logS: -7.60409  SlogP: 4.72562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00868568  Sterimol/B1: 2.10529  Sterimol/B2: 2.33206  Sterimol/B3: 3.2972
  Sterimol/B4: 6.4586  Sterimol/L: 22.4284 
 
 Surface and Volume Properties
  Accessible surface: 649.367  Positive charged surface: 361.374  Negative charged surface: 287.993  Volume: 345.375
  Hydrophobic surface: 490.825  Hydrophilic surface: 158.542
 
 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.