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ASINEX-ZINC04814587

 MMsINC code: MMs00372505
Type: Neutral
Formula: C17H18N6O2S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1C)CC(=O)Nc1ccccc1C
InChI:   InChI=1/C17H18N6O2S2/c1-11-5-3-4-6-12(11)19-14(24)9-13-21-22-17(23(13)2)27-10-15(25)20-16-18-7-8-26-16/h3-8H,9-10H2,1-2H3,(H,19,24)(H,18,20,25)

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Potential Energy
Epot(MMFF94)=79.2516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.503 g/mol  logS: -4.99208  SlogP: 2.85119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372252  Sterimol/B1: 2.30922  Sterimol/B2: 3.20161  Sterimol/B3: 5.13485
  Sterimol/B4: 6.08239  Sterimol/L: 21.8454 
 
 Surface and Volume Properties
  Accessible surface: 673.478  Positive charged surface: 407.703  Negative charged surface: 265.776  Volume: 357.75
  Hydrophobic surface: 491.952  Hydrophilic surface: 181.526
 
 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.