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ASINEX-ZINC02346706

 MMsINC code: MMs00269710
Type: Neutral
Formula: C9H10N4OS4
SMILES:   s1cc(nc1NC(=O)CSc1snc(SC)n1)C
InChI:   InChI=1/C9H10N4OS4/c1-5-3-16-7(10-5)11-6(14)4-17-9-12-8(15-2)13-18-9/h3H,4H2,1-2H3,(H,10,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.47 g/mol  logS: -5.74882  SlogP: 2.75572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00619082  Sterimol/B1: 2.37591  Sterimol/B2: 2.43415  Sterimol/B3: 2.51219
  Sterimol/B4: 4.81107  Sterimol/L: 19.6112 
 
 Surface and Volume Properties
  Accessible surface: 529.811  Positive charged surface: 282.748  Negative charged surface: 247.063  Volume: 256
  Hydrophobic surface: 321.424  Hydrophilic surface: 208.387
 
 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.