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ENAMINE-ZINC03420941

 MMsINC code: MMs01431920
Type: Tautomer
Formula: C17H14F3N3S
SMILES:   s1c2c(nc1C1N(CCC1)c1ncc(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/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.38 g/mol  logS: -4.25917  SlogP: 5.4586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122808  Sterimol/B1: 3.21033  Sterimol/B2: 3.67655  Sterimol/B3: 4.3187
  Sterimol/B4: 7.99978  Sterimol/L: 14.8214 
 
 Surface and Volume Properties
  Accessible surface: 559.813  Positive charged surface: 291.174  Negative charged surface: 268.638  Volume: 296.25
  Hydrophobic surface: 427.97  Hydrophilic surface: 131.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01431919
ENAMINE-ZINC03420941