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ASINEX-ZINC04898348

 MMsINC code: MMs00398617
Type: Neutral
Formula: C12H12F2N4OS2
SMILES:   s1nc(SCCC)nc1NC(=O)Nc1ccc(F)cc1F
InChI:   InChI=1/C12H12F2N4OS2/c1-2-5-20-12-17-11(21-18-12)16-10(19)15-9-4-3-7(13)6-8(9)14/h3-4,6H,2,5H2,1H3,(H2,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=24.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.383 g/mol  logS: -5.93234  SlogP: 3.9624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114965  Sterimol/B1: 2.46737  Sterimol/B2: 2.86485  Sterimol/B3: 3.40105
  Sterimol/B4: 4.60649  Sterimol/L: 19.4213 
 
 Surface and Volume Properties
  Accessible surface: 549.288  Positive charged surface: 326.552  Negative charged surface: 222.736  Volume: 268.5
  Hydrophobic surface: 374.501  Hydrophilic surface: 174.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.