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PUBCHEM-ZINC03729462

MMsINC code: MMs03060380

Type: Neutral
Formula: C19H18F3N3S
SMILES:   s1c2c(nc1C(N1CCNCC1)c1ccc(cc1)C(F)(F)F)cccc2
InChI:   InChI=1/C19H18F3N3S/c20-19(21,22)14-7-5-13(6-8-14)17(25-11-9-23-10-12-25)18-24-15-3-1-2-4-16(15)26-18/h1-8,17,23H,9-12H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=111.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.434 g/mol  logS: -4.51349  SlogP: 4.7167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154099  Sterimol/B1: 3.46111  Sterimol/B2: 4.58219  Sterimol/B3: 4.81125
  Sterimol/B4: 8.04794  Sterimol/L: 14.7472 
 
 Surface and Volume Properties
  Accessible surface: 591.044  Positive charged surface: 331.203  Negative charged surface: 259.84  Volume: 330.375
  Hydrophobic surface: 438.486  Hydrophilic surface: 152.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03060381
PUBCHEM-ZINC03729462