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CHEMDIV-ZINC03021728

 MMsINC code: MMs00902965
Type: Neutral
Formula: C20H18FN5O3S2
SMILES:   S(Cc1ccccc1F)c1nc2[nH]c3c(cc(S(=O)(=O)N4CCOCC4)cc3)c2nn1
InChI:   InChI=1/C20H18FN5O3S2/c21-16-4-2-1-3-13(16)12-30-20-23-19-18(24-25-20)15-11-14(5-6-17(15)22-19)31(27,28)26-7-9-29-10-8-26/h1-6,11H,7-10,12H2,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=87.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.526 g/mol  logS: -7.0415  SlogP: 3.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310387  Sterimol/B1: 3.26298  Sterimol/B2: 4.45741  Sterimol/B3: 5.03285
  Sterimol/B4: 5.99223  Sterimol/L: 21.6967 
 
 Surface and Volume Properties
  Accessible surface: 695.052  Positive charged surface: 392.61  Negative charged surface: 296.771  Volume: 383.125
  Hydrophobic surface: 500.579  Hydrophilic surface: 194.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.