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ENAMINE-ZINC03420941

 MMsINC code: MMs01431919
Type: Neutral
Formula: C17H15F3N3S+
SMILES:   s1c2c(nc1C1N(CCC1)c1[nH+]cc(cc1)C(F)(F)F)cccc2
InChI:   InChI=1/C17H14F3N3S/c18-17(19,20)11-7-8-15(21-10-11)23-9-3-5-13(23)16-22-12-4-1-2-6-14(12)24-16/h1-2,4,6-8,10,13H,3,5,9H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.388 g/mol  logS: -4.23478  SlogP: 4.8777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503594  Sterimol/B1: 2.95263  Sterimol/B2: 3.15646  Sterimol/B3: 4.53267
  Sterimol/B4: 7.93601  Sterimol/L: 13.5655 
 
 Surface and Volume Properties
  Accessible surface: 538.561  Positive charged surface: 282.696  Negative charged surface: 255.865  Volume: 296.375
  Hydrophobic surface: 394.065  Hydrophilic surface: 144.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01431920
ENAMINE-ZINC03420941