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ASINEX-ZINC01381526

 MMsINC code: MMs00253290
Type: Neutral
Formula: C15H16F2N4O2S2
SMILES:   s1c(nnc1SCC(=O)NC(C)(C)C)NC(=O)c1ccc(F)cc1F
InChI:   InChI=1/C15H16F2N4O2S2/c1-15(2,3)19-11(22)7-24-14-21-20-13(25-14)18-12(23)9-5-4-8(16)6-10(9)17/h4-6H,7H2,1-3H3,(H,19,22)(H,18,20,23)

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Potential Energy
Epot(MMFF94)=67.6041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.447 g/mol  logS: -6.66038  SlogP: 3.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147996  Sterimol/B1: 2.37526  Sterimol/B2: 3.97862  Sterimol/B3: 4.70241
  Sterimol/B4: 4.87398  Sterimol/L: 21.3093 
 
 Surface and Volume Properties
  Accessible surface: 618.835  Positive charged surface: 309.195  Negative charged surface: 309.64  Volume: 323.5
  Hydrophobic surface: 411.824  Hydrophilic surface: 207.011
 
 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.