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CHEMBRIDGE-ZINC01066978

 MMsINC code: MMs00657232
Type: Neutral
Formula: C11H9F3N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(cc(n1)C)C(F)(F)F
InChI:   InChI=1/C11H9F3N4OS2/c1-6-4-7(11(12,13)14)17-10(16-6)21-5-8(19)18-9-15-2-3-20-9/h2-4H,5H2,1H3,(H,15,18,19)

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Potential Energy
Epot(MMFF94)=51.1581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.346 g/mol  logS: -4.90154  SlogP: 3.30262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00999393  Sterimol/B1: 1.969  Sterimol/B2: 2.51208  Sterimol/B3: 2.81582
  Sterimol/B4: 7.23951  Sterimol/L: 17.0417 
 
 Surface and Volume Properties
  Accessible surface: 528.222  Positive charged surface: 247.026  Negative charged surface: 281.196  Volume: 253.75
  Hydrophobic surface: 285.941  Hydrophilic surface: 242.281
 
 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.