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IBS-ZINC02397475

 MMsINC code: MMs01850713
Type: Neutral
Formula: C16H14F3N3OS
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C16H14F3N3OS/c1-2-22-14(13-7-4-8-23-13)20-21-15(22)24-10-11-5-3-6-12(9-11)16(17,18)19/h3-9H,2,10H2,1H3

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Potential Energy
Epot(MMFF94)=48.5916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.368 g/mol  logS: -6.9053  SlogP: 5.7134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640644  Sterimol/B1: 2.31268  Sterimol/B2: 3.98028  Sterimol/B3: 4.15292
  Sterimol/B4: 6.64617  Sterimol/L: 17.949 
 
 Surface and Volume Properties
  Accessible surface: 577.566  Positive charged surface: 264.948  Negative charged surface: 312.618  Volume: 301.125
  Hydrophobic surface: 383.847  Hydrophilic surface: 193.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.