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OTAVA-ZINC05376307

 MMsINC code: MMs02595766
Type: Neutral
Formula: C18H13F3N2OS
SMILES:   S\1\C(=C/c2ccc(cc2)C)\C(=O)N/C/1=N\c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C18H13F3N2OS/c1-11-5-7-12(8-6-11)9-15-16(24)23-17(25-15)22-14-4-2-3-13(10-14)18(19,20)21/h2-10H,1H3,(H,22,23,24)/b15-9-

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Potential Energy
Epot(MMFF94)=88.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.375 g/mol  logS: -6.53976  SlogP: 5.21692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503946  Sterimol/B1: 2.21309  Sterimol/B2: 3.50024  Sterimol/B3: 3.98138
  Sterimol/B4: 9.55388  Sterimol/L: 15.7998 
 
 Surface and Volume Properties
  Accessible surface: 581.504  Positive charged surface: 264.239  Negative charged surface: 317.265  Volume: 306.5
  Hydrophobic surface: 367.006  Hydrophilic surface: 214.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.