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PUBCHEM-ZINC01116056

 MMsINC code: MMs02772965
Type: Neutral
Formula: C15H14INO2S
SMILES:   Ic1ccc(S(=O)(=O)N2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C15H14INO2S/c16-14-5-7-15(8-6-14)20(18,19)17-10-9-12-3-1-2-4-13(12)11-17/h1-8H,9-11H2

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Potential Energy
Epot(MMFF94)=42.3671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.252 g/mol  logS: -4.24173  SlogP: 3.30457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586668  Sterimol/B1: 3.69905  Sterimol/B2: 3.93516  Sterimol/B3: 4.40292
  Sterimol/B4: 4.44354  Sterimol/L: 16.7489 
 
 Surface and Volume Properties
  Accessible surface: 524.239  Positive charged surface: 231.7  Negative charged surface: 292.538  Volume: 284.75
  Hydrophobic surface: 469.266  Hydrophilic surface: 54.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.