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PUBCHEM-ZINC05974081

 MMsINC code: MMs03469674
Type: Neutral
Formula: C13H9F3N4S2
SMILES:   s1c2nc(nc(N)c2cc1Sc1ccc(cc1)C(F)(F)F)N
InChI:   InChI=1/C13H9F3N4S2/c14-13(15,16)6-1-3-7(4-2-6)21-9-5-8-10(17)19-12(18)20-11(8)22-9/h1-5H,(H4,17,18,19,20)

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Potential Energy
Epot(MMFF94)=22.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.369 g/mol  logS: -7.1205  SlogP: 4.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533673  Sterimol/B1: 2.43417  Sterimol/B2: 4.56094  Sterimol/B3: 4.87718
  Sterimol/B4: 5.10252  Sterimol/L: 15.4665 
 
 Surface and Volume Properties
  Accessible surface: 520.757  Positive charged surface: 234.917  Negative charged surface: 280.481  Volume: 265.25
  Hydrophobic surface: 226.426  Hydrophilic surface: 294.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.