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ASINEX-ZINC05001385

 MMsINC code: MMs00430545
Type: Neutral
Formula: C16H18F2N4OS
SMILES:   S(C)c1nnc(n1C)C1CCN(CC1)C(=O)c1cc(F)c(F)cc1
InChI:   InChI=1/C16H18F2N4OS/c1-21-14(19-20-16(21)24-2)10-5-7-22(8-6-10)15(23)11-3-4-12(17)13(18)9-11/h3-4,9-10H,5-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.409 g/mol  logS: -4.21876  SlogP: 3.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103573  Sterimol/B1: 2.6882  Sterimol/B2: 2.92296  Sterimol/B3: 5.27925
  Sterimol/B4: 5.99426  Sterimol/L: 17.1668 
 
 Surface and Volume Properties
  Accessible surface: 575.031  Positive charged surface: 335.783  Negative charged surface: 239.248  Volume: 309.625
  Hydrophobic surface: 464.094  Hydrophilic surface: 110.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.