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ENAMINE-ZINC05072781

 MMsINC code: MMs01583876
Type: Neutral
Formula: C13H8F3N3O2S
SMILES:   s1cc(nc1)-c1c(n[nH]c1C(F)(F)F)-c1ccc(O)cc1O
InChI:   InChI=1/C13H8F3N3O2S/c14-13(15,16)12-10(8-4-22-5-17-8)11(18-19-12)7-2-1-6(20)3-9(7)21/h1-5,20-21H,(H,18,19)

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Potential Energy
Epot(MMFF94)=71.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.286 g/mol  logS: -3.96648  SlogP: 3.9417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685566  Sterimol/B1: 2.11914  Sterimol/B2: 4.05487  Sterimol/B3: 5.08664
  Sterimol/B4: 5.36173  Sterimol/L: 13.2331 
 
 Surface and Volume Properties
  Accessible surface: 467.717  Positive charged surface: 219.157  Negative charged surface: 244.559  Volume: 247.5
  Hydrophobic surface: 195.939  Hydrophilic surface: 271.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.