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IFLAB-ZINC04248708

 MMsINC code: MMs02029370
Type: Neutral
Formula: C16H13F3N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nccn1-c1cc(ccc1)C(F)(F)F)C
InChI:   InChI=1/C16H13F3N4OS2/c1-10-8-25-14(21-10)22-13(24)9-26-15-20-5-6-23(15)12-4-2-3-11(7-12)16(17,18)19/h2-8H,9H2,1H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=89.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.433 g/mol  logS: -6.16785  SlogP: 4.69832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303621  Sterimol/B1: 3.81902  Sterimol/B2: 3.92414  Sterimol/B3: 4.20446
  Sterimol/B4: 6.49992  Sterimol/L: 19.2966 
 
 Surface and Volume Properties
  Accessible surface: 626.125  Positive charged surface: 310.139  Negative charged surface: 315.986  Volume: 324.625
  Hydrophobic surface: 391.363  Hydrophilic surface: 234.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.