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NCID-ZINC01272224

 MMsINC code: MMs02218472
Type: Tautomer
Formula: C20H24F3N3S+2
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CC[NH2+]CC1)cc(cc2)C(F)(F)F
InChI:   InChI=1/C20H22F3N3S/c21-20(22,23)15-6-7-19-17(14-15)26(16-4-1-2-5-18(16)27-19)11-3-10-25-12-8-24-9-13-25/h1-2,4-7,14,24H,3,8-13H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.493 g/mol  logS: -4.76341  SlogP: 2.4716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811271  Sterimol/B1: 2.51446  Sterimol/B2: 3.62064  Sterimol/B3: 3.72257
  Sterimol/B4: 11.3248  Sterimol/L: 14.9458 
 
 Surface and Volume Properties
  Accessible surface: 629.87  Positive charged surface: 391.932  Negative charged surface: 237.938  Volume: 363.625
  Hydrophobic surface: 413.506  Hydrophilic surface: 216.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02218471
NCID-ZINC01272224