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ASINEX-ZINC00412861

 MMsINC code: MMs00129819
Type: Neutral
Formula: C15H15N5OS2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1C)-c1ccccc1)C
InChI:   InChI=1/C15H15N5OS2/c1-10-8-22-14(16-10)17-12(21)9-23-15-19-18-13(20(15)2)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,16,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.451 g/mol  logS: -5.96738  SlogP: 3.33702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00528533  Sterimol/B1: 2.3895  Sterimol/B2: 2.48887  Sterimol/B3: 3.26813
  Sterimol/B4: 4.80713  Sterimol/L: 21.1524 
 
 Surface and Volume Properties
  Accessible surface: 596.205  Positive charged surface: 337.969  Negative charged surface: 258.235  Volume: 309.75
  Hydrophobic surface: 449.667  Hydrophilic surface: 146.538
 
 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.