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ASINEX-ZINC04736195

 MMsINC code: MMs00367914
Type: Neutral
Formula: C17H18FN5OS2
SMILES:   s1c(C)c(nc1NC(=O)C(Sc1nnc(n1C)-c1ccc(F)cc1)C)C
InChI:   InChI=1/C17H18FN5OS2/c1-9-10(2)25-16(19-9)20-15(24)11(3)26-17-22-21-14(23(17)4)12-5-7-13(18)8-6-12/h5-8,11H,1-4H3,(H,19,20,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=72.2125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.90296  SlogP: 4.17304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174594  Sterimol/B1: 2.27498  Sterimol/B2: 3.28597  Sterimol/B3: 3.73077
  Sterimol/B4: 5.95646  Sterimol/L: 21.4687 
 
 Surface and Volume Properties
  Accessible surface: 643.862  Positive charged surface: 355.145  Negative charged surface: 288.716  Volume: 345.5
  Hydrophobic surface: 509.413  Hydrophilic surface: 134.449
 
 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.