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PUBCHEM-ZINC03140898

 MMsINC code: MMs03000713
Type: Neutral
Formula: C12H10F4N4O2S2
SMILES:   s1c(cnc1NC(=O)C(F)(F)C(F)(F)C(=O)Nc1sc(cn1)C)C
InChI:   InChI=1/C12H10F4N4O2S2/c1-5-3-17-9(23-5)19-7(21)11(13,14)12(15,16)8(22)20-10-18-4-6(2)24-10/h3-4H,1-2H3,(H,17,19,21)(H,18,20,22)

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Potential Energy
Epot(MMFF94)=67.8735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.362 g/mol  logS: -4.5596  SlogP: 3.90404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0160956  Sterimol/B1: 2.40154  Sterimol/B2: 3.50428  Sterimol/B3: 3.51269
  Sterimol/B4: 3.6746  Sterimol/L: 20.1669 
 
 Surface and Volume Properties
  Accessible surface: 572.513  Positive charged surface: 278.396  Negative charged surface: 294.117  Volume: 281.625
  Hydrophobic surface: 354.206  Hydrophilic surface: 218.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.