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IFLAB-ZINC04249129

 MMsINC code: MMs02029762
Type: Neutral
Formula: C18H13F2N3O2S2
SMILES:   S1C=C(n2cc(nc12)-c1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1)C
InChI:   InChI=1/C18H13F2N3O2S2/c1-11-10-26-18-21-16(9-23(11)18)12-2-5-14(6-3-12)22-27(24,25)17-7-4-13(19)8-15(17)20/h2-10,22H,1H3

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Potential Energy
Epot(MMFF94)=59.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.449 g/mol  logS: -6.05184  SlogP: 4.5531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116967  Sterimol/B1: 3.03886  Sterimol/B2: 4.5073  Sterimol/B3: 5.24849
  Sterimol/B4: 6.02427  Sterimol/L: 16.1393 
 
 Surface and Volume Properties
  Accessible surface: 602.774  Positive charged surface: 262.3  Negative charged surface: 340.473  Volume: 331.875
  Hydrophobic surface: 482.403  Hydrophilic surface: 120.371
 
 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.