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PUBCHEM-ZINC03697415

 MMsINC code: MMs03047019
Type: Neutral
Formula: C19H18F3N3S
SMILES:   s1cc(cc1-c1nn(c2NCCCCc12)-c1ccc(cc1)C(F)(F)F)C
InChI:   InChI=1/C19H18F3N3S/c1-12-10-16(26-11-12)17-15-4-2-3-9-23-18(15)25(24-17)14-7-5-13(6-8-14)19(20,21)22/h5-8,10-11,23H,2-4,9H2,1H3

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Potential Energy
Epot(MMFF94)=156.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.434 g/mol  logS: -5.46867  SlogP: 5.98769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542479  Sterimol/B1: 2.27782  Sterimol/B2: 2.49806  Sterimol/B3: 3.8236
  Sterimol/B4: 9.62668  Sterimol/L: 16.4576 
 
 Surface and Volume Properties
  Accessible surface: 600.27  Positive charged surface: 305.679  Negative charged surface: 294.591  Volume: 331.5
  Hydrophobic surface: 461.759  Hydrophilic surface: 138.511
 
 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.