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NCID-ZINC01572160

 MMsINC code: MMs02231997
Type: Neutral
Formula: C15H17F3N4O2S3
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)C(F)(F)F)C(=O)NCCCSC
InChI:   InChI=1/C15H17F3N4O2S3/c1-25-6-2-4-19-12(23)9-7-27-13(22-9)10-8-26-11(21-10)3-5-20-14(24)15(16,17)18/h7-8H,2-6H2,1H3,(H,19,23)(H,20,24)

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Potential Energy
Epot(MMFF94)=80.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.519 g/mol  logS: -4.39371  SlogP: 3.39037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202757  Sterimol/B1: 2.4691  Sterimol/B2: 3.62932  Sterimol/B3: 3.65216
  Sterimol/B4: 7.92229  Sterimol/L: 23.0182 
 
 Surface and Volume Properties
  Accessible surface: 716.42  Positive charged surface: 342.081  Negative charged surface: 374.339  Volume: 354.75
  Hydrophobic surface: 438.37  Hydrophilic surface: 278.05
 
 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.