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IFLAB-ZINC00675354

 MMsINC code: MMs01979876
Type: Neutral
Formula: C17H14IN3O3S2
SMILES:   Ic1cc(ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C17H14IN3O3S2/c1-11-2-3-12(10-15(11)18)16(22)20-13-4-6-14(7-5-13)26(23,24)21-17-19-8-9-25-17/h2-10H,1H3,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=72.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.353 g/mol  logS: -5.64007  SlogP: 4.10922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290829  Sterimol/B1: 3.11547  Sterimol/B2: 3.91466  Sterimol/B3: 4.86105
  Sterimol/B4: 5.90077  Sterimol/L: 17.997 
 
 Surface and Volume Properties
  Accessible surface: 628.017  Positive charged surface: 280.749  Negative charged surface: 347.268  Volume: 349
  Hydrophobic surface: 478.691  Hydrophilic surface: 149.326
 
 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.