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PUBCHEM-ZINC04290021

 MMsINC code: MMs03111901
Type: Neutral
Formula: C18H14INO3S
SMILES:   Ic1ccc(NC(=O)Cc2c3c(ccc2)c(S(O)=O)ccc3)cc1
InChI:   InChI=1/C18H14INO3S/c19-13-7-9-14(10-8-13)20-18(21)11-12-3-1-5-16-15(12)4-2-6-17(16)24(22)23/h1-10H,11H2,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=105.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.284 g/mol  logS: -6.48529  SlogP: 3.64047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119803  Sterimol/B1: 2.40511  Sterimol/B2: 4.13011  Sterimol/B3: 4.48252
  Sterimol/B4: 7.03267  Sterimol/L: 17.8715 
 
 Surface and Volume Properties
  Accessible surface: 599.697  Positive charged surface: 272.966  Negative charged surface: 317.889  Volume: 326.625
  Hydrophobic surface: 465.292  Hydrophilic surface: 134.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03111902
PUBCHEM-ZINC04290021