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ASINEX-ZINC04171080

 MMsINC code: MMs00314993
Type: Neutral
Formula: C14H16N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1nc(N)c(cn1)C#N)C(C)(C)C
InChI:   InChI=1/C14H16N6OS2/c1-14(2,3)9-6-22-13(18-9)19-10(21)7-23-12-17-5-8(4-15)11(16)20-12/h5-6H,7H2,1-3H3,(H2,16,17,20)(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.455 g/mol  logS: -4.68045  SlogP: 2.41528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188913  Sterimol/B1: 2.21141  Sterimol/B2: 3.9492  Sterimol/B3: 4.47621
  Sterimol/B4: 4.89181  Sterimol/L: 19.7985 
 
 Surface and Volume Properties
  Accessible surface: 597.107  Positive charged surface: 365.448  Negative charged surface: 231.659  Volume: 309.875
  Hydrophobic surface: 276.385  Hydrophilic surface: 320.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.