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PUBCHEM-ZINC03873623

 MMsINC code: MMs03082012
Type: Ionized
Formula: C9H8IO2S-
SMILES:   Ic1ccc(cc1)CC(S)C(=O)[O-]
InChI:   InChI=1/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.131 g/mol  logS: -3.65618  SlogP: 0.88197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0781504  Sterimol/B1: 2.43767  Sterimol/B2: 2.64374  Sterimol/B3: 4.13604
  Sterimol/B4: 4.87005  Sterimol/L: 13.2547 
 
 Surface and Volume Properties
  Accessible surface: 408.612  Positive charged surface: 135.405  Negative charged surface: 273.206  Volume: 201.625
  Hydrophobic surface: 280.188  Hydrophilic surface: 128.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03082011
PUBCHEM-ZINC03873623