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CHEMBRIDGE-ZINC00708616

 MMsINC code: MMs00641452
Type: Ionized
Formula: C14H11INO3S-
SMILES:   Ic1ccc(cc1)C(=O)Nc1sc(C)c(C)c1C(=O)[O-]
InChI:   InChI=1/C14H12INO3S/c1-7-8(2)20-13(11(7)14(18)19)16-12(17)9-3-5-10(15)6-4-9/h3-6H,1-2H3,(H,16,17)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=39.2382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.216 g/mol  logS: -5.01511  SlogP: 2.58534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169629  Sterimol/B1: 2.45697  Sterimol/B2: 2.82294  Sterimol/B3: 3.64003
  Sterimol/B4: 5.68051  Sterimol/L: 16.6153 
 
 Surface and Volume Properties
  Accessible surface: 519.405  Positive charged surface: 213.421  Negative charged surface: 305.983  Volume: 279.625
  Hydrophobic surface: 414.44  Hydrophilic surface: 104.965
 
 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:


MMs00641451
CHEMBRIDGE-ZINC00708616