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IBS-ZINC05025563

 MMsINC code: MMs01913791
Type: Ionized
Formula: C19H15FN3O3S-
SMILES:   S(\C(=C\c1ccc(OCc2ccc(F)cc2)cc1)\C(=O)[O-])c1[nH]nc(n1)C
InChI:   InChI=1/C19H16FN3O3S/c1-12-21-19(23-22-12)27-17(18(24)25)10-13-4-8-16(9-5-13)26-11-14-2-6-15(20)7-3-14/h2-10H,11H2,1H3,(H,24,25)(H,21,22,23)/p-1/b17-10-

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Potential Energy
Epot(MMFF94)=57.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.411 g/mol  logS: -6.30763  SlogP: 2.98072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305249  Sterimol/B1: 2.01933  Sterimol/B2: 2.88922  Sterimol/B3: 4.16877
  Sterimol/B4: 9.60311  Sterimol/L: 17.9899 
 
 Surface and Volume Properties
  Accessible surface: 641.222  Positive charged surface: 314.882  Negative charged surface: 326.341  Volume: 337.375
  Hydrophobic surface: 494.372  Hydrophilic surface: 146.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01913790
IBS-ZINC05025563