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ASINEX-ZINC04736143

 MMsINC code: MMs00367862
Type: Neutral
Formula: C19H22FN5OS2
SMILES:   s1c(C)c(nc1NC(=O)C(Sc1nnc(n1C(C)C)-c1ccccc1F)C)C
InChI:   InChI=1/C19H22FN5OS2/c1-10(2)25-16(14-8-6-7-9-15(14)20)23-24-19(25)28-13(5)17(26)22-18-21-11(3)12(4)27-18/h6-10,13H,1-5H3,(H,21,22,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -7.55738  SlogP: 4.95324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370977  Sterimol/B1: 3.17951  Sterimol/B2: 3.29963  Sterimol/B3: 4.05314
  Sterimol/B4: 6.06711  Sterimol/L: 21.1968 
 
 Surface and Volume Properties
  Accessible surface: 685.447  Positive charged surface: 377.128  Negative charged surface: 308.32  Volume: 380.25
  Hydrophobic surface: 528.53  Hydrophilic surface: 156.917
 
 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.