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ASINEX-ZINC04736891

 MMsINC code: MMs00368485
Type: Neutral
Formula: C20H21FN4O3S
SMILES:   S(=O)(=O)(N)c1ccc(N\C(\C)=C\2/C(=NN(C/2=O)c2ccc(F)cc2)CCC)cc
1
InChI:   InChI=1/C20H21FN4O3S/c1-3-4-18-19(20(26)25(24-18)16-9-5-14(21)6-10-16)13(2)23-15-7-11-17(12-8-15)29(22,27)28/h5-12,23H,3-4H2,1-2H3,(H2,22,27,28)/b19-13-

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Potential Energy
Epot(MMFF94)=97.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.59292  SlogP: 3.3619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926293  Sterimol/B1: 1.969  Sterimol/B2: 3.27821  Sterimol/B3: 4.72187
  Sterimol/B4: 11.5285  Sterimol/L: 17.2836 
 
 Surface and Volume Properties
  Accessible surface: 672.787  Positive charged surface: 369.588  Negative charged surface: 303.198  Volume: 369.625
  Hydrophobic surface: 467.269  Hydrophilic surface: 205.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00368486
ASINEX-ZINC04736891