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PUBCHEM-ZINC03729462

 MMsINC code: MMs03060381
Type: Ionized
Formula: C19H19F3N3S+
SMILES:   s1c2c(nc1C(N1CC[NH2+]CC1)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/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.442 g/mol  logS: -4.4891  SlogP: 3.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150009  Sterimol/B1: 3.31762  Sterimol/B2: 4.64258  Sterimol/B3: 6.2084
  Sterimol/B4: 7.20804  Sterimol/L: 14.3691 
 
 Surface and Volume Properties
  Accessible surface: 607.921  Positive charged surface: 347.969  Negative charged surface: 259.951  Volume: 337.5
  Hydrophobic surface: 433.327  Hydrophilic surface: 174.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03060380
PUBCHEM-ZINC03729462