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OTAVA-ZINC05376477

MMsINC code: MMs02595855

Type: Neutral
Formula: C18H15FN2O3S
SMILES:   S\1\C(=C/c2cc(OC)c(OC)cc2)\C(=O)N/C/1=N\c1ccccc1F
InChI:   InChI=1/C18H15FN2O3S/c1-23-14-8-7-11(9-15(14)24-2)10-16-17(22)21-18(25-16)20-13-6-4-3-5-12(13)19/h3-10H,1-2H3,(H,20,21,22)/b16-10-

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Potential Energy
Epot(MMFF94)=114.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.393 g/mol  logS: -5.40503  SlogP: 3.7345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481311  Sterimol/B1: 2.37731  Sterimol/B2: 2.51152  Sterimol/B3: 4.21402
  Sterimol/B4: 10.1772  Sterimol/L: 16.2267 
 
 Surface and Volume Properties
  Accessible surface: 590.445  Positive charged surface: 377.288  Negative charged surface: 213.157  Volume: 315.5
  Hydrophobic surface: 463.942  Hydrophilic surface: 126.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.