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ASINEX-ZINC04816269

 MMsINC code: MMs00373235
Type: Neutral
Formula: C18H19N5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nnc(n1CC=C)-c1ccccc1)C)C
InChI:   InChI=1/C18H19N5OS2/c1-4-10-23-15(14-8-6-5-7-9-14)21-22-18(23)26-13(3)16(24)20-17-19-12(2)11-25-17/h4-9,11,13H,1,10H2,2-3H3,(H,19,20,24)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.516 g/mol  logS: -6.79082  SlogP: 4.28172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249815  Sterimol/B1: 2.67674  Sterimol/B2: 3.96062  Sterimol/B3: 4.28047
  Sterimol/B4: 6.12839  Sterimol/L: 21.0933 
 
 Surface and Volume Properties
  Accessible surface: 647.472  Positive charged surface: 351.196  Negative charged surface: 296.275  Volume: 353.875
  Hydrophobic surface: 457.563  Hydrophilic surface: 189.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.