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CHEMSTAR-ZINC03099347

 MMsINC code: MMs01083204
Type: Ionized
Formula: C10H6IO3S-
SMILES:   Ic1c2c(cccc2S(=O)(=O)[O-])ccc1
InChI:   InChI=1/C10H7IO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,(H,12,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.125 g/mol  logS: -4.37587  SlogP: 2.3485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452917  Sterimol/B1: 2.44863  Sterimol/B2: 3.0356  Sterimol/B3: 3.33021
  Sterimol/B4: 8.00543  Sterimol/L: 11.0151 
 
 Surface and Volume Properties
  Accessible surface: 395.241  Positive charged surface: 117.479  Negative charged surface: 267.813  Volume: 205.5
  Hydrophobic surface: 302.507  Hydrophilic surface: 92.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs01083203
CHEMSTAR-ZINC03099347