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ASINEX-ZINC04736321

 MMsINC code: MMs00368039
Type: Neutral
Formula: C18H18FN5OS2
SMILES:   s1c(C)c(nc1NC(=O)CSc1nnc(n1CC=C)-c1cc(F)ccc1)C
InChI:   InChI=1/C18H18FN5OS2/c1-4-8-24-16(13-6-5-7-14(19)9-13)22-23-18(24)26-10-15(25)21-17-20-11(2)12(3)27-17/h4-7,9H,1,8,10H2,2-3H3,(H,20,21,25)

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Potential Energy
Epot(MMFF94)=72.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.07198  SlogP: 4.34074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01299  Sterimol/B1: 2.32809  Sterimol/B2: 3.55002  Sterimol/B3: 3.56125
  Sterimol/B4: 6.17388  Sterimol/L: 21.2648 
 
 Surface and Volume Properties
  Accessible surface: 659.196  Positive charged surface: 355.507  Negative charged surface: 303.688  Volume: 357.625
  Hydrophobic surface: 478.926  Hydrophilic surface: 180.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.