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PUBCHEM-ZINC04290021

 MMsINC code: MMs03111902
Type: Ionized
Formula: C18H13INO3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=66.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.276 g/mol  logS: -6.55681  SlogP: 3.86357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14612  Sterimol/B1: 2.37134  Sterimol/B2: 2.7007  Sterimol/B3: 5.97953
  Sterimol/B4: 6.96224  Sterimol/L: 17.1784 
 
 Surface and Volume Properties
  Accessible surface: 592.514  Positive charged surface: 238.754  Negative charged surface: 345.192  Volume: 328.125
  Hydrophobic surface: 487.286  Hydrophilic surface: 105.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03111901
PUBCHEM-ZINC04290021