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CHEMDIV-ZINC06818482

 MMsINC code: MMs01041991
Type: Neutral
Formula: C20H20FN3O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc([nH]c1C)-c1ccc(F)cc1
InChI:   InChI=1/C20H20FN3O3S/c1-13-18(12-19(24-13)15-4-6-16(21)7-5-15)20(25)23-11-10-14-2-8-17(9-3-14)28(22,26)27/h2-9,12,24H,10-11H2,1H3,(H,23,25)(H2,22,26,27)

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Potential Energy
Epot(MMFF94)=38.7435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -5.03376  SlogP: 2.74909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232407  Sterimol/B1: 1.99363  Sterimol/B2: 3.61403  Sterimol/B3: 3.62072
  Sterimol/B4: 9.27709  Sterimol/L: 21.3527 
 
 Surface and Volume Properties
  Accessible surface: 673.017  Positive charged surface: 350.658  Negative charged surface: 322.359  Volume: 360.875
  Hydrophobic surface: 477.106  Hydrophilic surface: 195.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01041992
CHEMDIV-ZINC06818482