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CHEMBRIDGE-ZINC01147806

 MMsINC code: MMs00671725
Type: Tautomer
Formula: C21H15FN2O3S
SMILES:   s1cccc1/C(/O)=C/1\C(N(C(=O)C\1=O)c1nc(ccc1)C)c1ccc(F)cc1
InChI:   InChI=1/C21H15FN2O3S/c1-12-4-2-6-16(23-12)24-18(13-7-9-14(22)10-8-13)17(20(26)21(24)27)19(25)15-5-3-11-28-15/h2-11,18,25H,1H3/b19-17+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=91.2225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.426 g/mol  logS: -5.15462  SlogP: 4.31242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113939  Sterimol/B1: 2.24827  Sterimol/B2: 3.96626  Sterimol/B3: 4.04653
  Sterimol/B4: 8.93296  Sterimol/L: 16.1274 
 
 Surface and Volume Properties
  Accessible surface: 601.971  Positive charged surface: 311.177  Negative charged surface: 290.794  Volume: 346.25
  Hydrophobic surface: 500.964  Hydrophilic surface: 101.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00671723
CHEMBRIDGE-ZINC01147806