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ASINEX-ZINC04510460

 MMsINC code: MMs00345522
Type: Neutral
Formula: C17H18N6O2S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1C)-c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C17H18N6O2S2/c1-3-13(24)19-12-6-4-11(5-7-12)15-21-22-17(23(15)2)27-10-14(25)20-16-18-8-9-26-16/h4-9H,3,10H2,1-2H3,(H,19,24)(H,18,20,25)

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Potential Energy
Epot(MMFF94)=81.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.503 g/mol  logS: -6.06521  SlogP: 3.3771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00803159  Sterimol/B1: 2.4241  Sterimol/B2: 2.53978  Sterimol/B3: 3.36875
  Sterimol/B4: 5.66441  Sterimol/L: 24.3 
 
 Surface and Volume Properties
  Accessible surface: 677.192  Positive charged surface: 417.343  Negative charged surface: 259.848  Volume: 351.875
  Hydrophobic surface: 462.609  Hydrophilic surface: 214.583
 
 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.