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PUBCHEM-ZINC03697409

 MMsINC code: MMs03047013
Type: Neutral
Formula: C19H18F3N3S
SMILES:   s1c(ccc1C)-c1nn(c2NCCCCc12)-c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H18F3N3S/c1-12-5-10-16(26-12)17-15-4-2-3-11-23-18(15)25(24-17)14-8-6-13(7-9-14)19(20,21)22/h5-10,23H,2-4,11H2,1H3

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Potential Energy
Epot(MMFF94)=158.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.434 g/mol  logS: -5.62159  SlogP: 5.98769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452774  Sterimol/B1: 2.83612  Sterimol/B2: 2.98893  Sterimol/B3: 3.40286
  Sterimol/B4: 8.1154  Sterimol/L: 17.2163 
 
 Surface and Volume Properties
  Accessible surface: 596.095  Positive charged surface: 308.216  Negative charged surface: 287.879  Volume: 330.75
  Hydrophobic surface: 455.245  Hydrophilic surface: 140.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.