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ENAMINE-ZINC05843251

 MMsINC code: MMs01642341
Type: Neutral
Formula: C16H13F3N4O2S
SMILES:   s1cc(nc1)-c1c(nc(nc1C(F)(F)F)N)-c1ccc(OCC)cc1O
InChI:   InChI=1/C16H13F3N4O2S/c1-2-25-8-3-4-9(11(24)5-8)13-12(10-6-26-7-21-10)14(16(17,18)19)23-15(20)22-13/h3-7,24H,2H2,1H3,(H2,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.366 g/mol  logS: -5.49546  SlogP: 4.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573744  Sterimol/B1: 2.78621  Sterimol/B2: 3.6841  Sterimol/B3: 5.3316
  Sterimol/B4: 6.22335  Sterimol/L: 15.6322 
 
 Surface and Volume Properties
  Accessible surface: 565.35  Positive charged surface: 319.632  Negative charged surface: 243.324  Volume: 305.25
  Hydrophobic surface: 281.614  Hydrophilic surface: 283.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.