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OTAVA-ZINC05376422

 MMsINC code: MMs02595830
Type: Neutral
Formula: C18H13F3N2O2S
SMILES:   S\1\C(=C/c2ccc(OC)cc2)\C(=O)N/C/1=N\c1ccccc1C(F)(F)F
InChI:   InChI=1/C18H13F3N2O2S/c1-25-12-8-6-11(7-9-12)10-15-16(24)23-17(26-15)22-14-5-3-2-4-13(14)18(19,20)21/h2-10H,1H3,(H,22,23,24)/b15-10-

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Potential Energy
Epot(MMFF94)=91.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.374 g/mol  logS: -6.11622  SlogP: 4.9171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05844  Sterimol/B1: 3.42065  Sterimol/B2: 3.48351  Sterimol/B3: 4.02806
  Sterimol/B4: 8.42756  Sterimol/L: 15.6719 
 
 Surface and Volume Properties
  Accessible surface: 587.338  Positive charged surface: 299.411  Negative charged surface: 287.927  Volume: 314.625
  Hydrophobic surface: 384.167  Hydrophilic surface: 203.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.