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PUBCHEM-ZINC03873624

 MMsINC code: MMs03082013
Type: Neutral
Formula: C9H9IO2S
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)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.139 g/mol  logS: -3.39573  SlogP: 2.21667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0757242  Sterimol/B1: 2.42188  Sterimol/B2: 2.69565  Sterimol/B3: 3.71154
  Sterimol/B4: 5.0275  Sterimol/L: 13.9243 
 
 Surface and Volume Properties
  Accessible surface: 416.586  Positive charged surface: 165.396  Negative charged surface: 251.191  Volume: 202.125
  Hydrophobic surface: 281.57  Hydrophilic surface: 135.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03082014
PUBCHEM-ZINC03873624