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ASINEX-ZINC04735890

 MMsINC code: MMs00367646
Type: Neutral
Formula: C18H20N6O2S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1C)CC(=O)Nc1ccccc1CC
InChI:   InChI=1/C18H20N6O2S2/c1-3-12-6-4-5-7-13(12)20-15(25)10-14-22-23-18(24(14)2)28-11-16(26)21-17-19-8-9-27-17/h4-9H,3,10-11H2,1-2H3,(H,20,25)(H,19,21,26)

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Potential Energy
Epot(MMFF94)=79.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.53 g/mol  logS: -5.5073  SlogP: 3.10514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034686  Sterimol/B1: 2.57478  Sterimol/B2: 3.3976  Sterimol/B3: 4.02861
  Sterimol/B4: 6.97263  Sterimol/L: 22.1045 
 
 Surface and Volume Properties
  Accessible surface: 694.471  Positive charged surface: 431.526  Negative charged surface: 262.945  Volume: 371.5
  Hydrophobic surface: 499.725  Hydrophilic surface: 194.746
 
 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.