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ASINEX-ZINC00904406

 MMsINC code: MMs00214094
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1c(C)c(nc1NC(=O)CSc1nnc(n1C)-c1ccc(cc1)C)C
InChI:   InChI=1/C17H19N5OS2/c1-10-5-7-13(8-6-10)15-20-21-17(22(15)4)24-9-14(23)19-16-18-11(2)12(3)25-16/h5-8H,9H2,1-4H3,(H,18,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -6.75469  SlogP: 3.95386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00582411  Sterimol/B1: 2.47082  Sterimol/B2: 2.70486  Sterimol/B3: 3.83428
  Sterimol/B4: 4.2089  Sterimol/L: 22.0528 
 
 Surface and Volume Properties
  Accessible surface: 650.337  Positive charged surface: 388.129  Negative charged surface: 262.209  Volume: 342
  Hydrophobic surface: 503.23  Hydrophilic surface: 147.107
 
 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.