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MAYBRIDGE-ZINC04333145

 MMsINC code: MMs02167462
Type: Ionized
Formula: C20H21F3N3S+
SMILES:   s1c2c(cccc2)c(C)c1C[NH+]1CCN(CC1)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C20H20F3N3S/c1-14-16-4-2-3-5-17(16)27-18(14)13-25-8-10-26(11-9-25)19-7-6-15(12-24-19)20(21,22)23/h2-7,12H,8-11,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.469 g/mol  logS: -5.02602  SlogP: 4.10652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503485  Sterimol/B1: 2.31766  Sterimol/B2: 2.4956  Sterimol/B3: 4.97715
  Sterimol/B4: 6.2778  Sterimol/L: 19.3429 
 
 Surface and Volume Properties
  Accessible surface: 628.482  Positive charged surface: 361.306  Negative charged surface: 262.177  Volume: 353
  Hydrophobic surface: 487.368  Hydrophilic surface: 141.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02167460
MAYBRIDGE-ZINC04333145