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ASINEX-ZINC00818853

 MMsINC code: MMs00180125
Type: Neutral
Formula: C17H13F3N4OS2
SMILES:   s1c(cnc1NC(=O)CSc1ncccn1)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H13F3N4OS2/c18-17(19,20)12-4-1-3-11(7-12)8-13-9-23-16(27-13)24-14(25)10-26-15-21-5-2-6-22-15/h1-7,9H,8,10H2,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=63.4202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.444 g/mol  logS: -6.39108  SlogP: 4.58497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517353  Sterimol/B1: 2.39947  Sterimol/B2: 3.3089  Sterimol/B3: 5.7425
  Sterimol/B4: 5.80091  Sterimol/L: 20.1901 
 
 Surface and Volume Properties
  Accessible surface: 643.327  Positive charged surface: 344.726  Negative charged surface: 298.601  Volume: 333.5
  Hydrophobic surface: 407.227  Hydrophilic surface: 236.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.