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OAKWOOD-ZINC02513543

 MMsINC code: MMs02544118
Type: Neutral
Formula: C6H5IO2S
SMILES:   Ic1ccsc1C(OC)=O
InChI:   InChI=1/C6H5IO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.074 g/mol  logS: -2.5648  SlogP: 2.1393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01548  Sterimol/B1: 2.37432  Sterimol/B2: 2.3748  Sterimol/B3: 3.58175
  Sterimol/B4: 5.56697  Sterimol/L: 10.5186 
 
 Surface and Volume Properties
  Accessible surface: 351.973  Positive charged surface: 152.686  Negative charged surface: 199.286  Volume: 156.5
  Hydrophobic surface: 320.978  Hydrophilic surface: 30.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.