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ACROSORGANICS-ZINC00153666

MMsINC code: MMs00004770

Type: Neutral
Formula: C6H6O2S
SMILES:   s1cccc1C(OC)=O
InChI:   InChI=1/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=19.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.178 g/mol  logS: -1.57328  SlogP: 1.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153471  Sterimol/B1: 2.3745  Sterimol/B2: 2.37561  Sterimol/B3: 3.531
  Sterimol/B4: 3.7405  Sterimol/L: 10.5137 
 
 Surface and Volume Properties
  Accessible surface: 310.423  Positive charged surface: 168.088  Negative charged surface: 142.335  Volume: 125.375
  Hydrophobic surface: 266.678  Hydrophilic surface: 43.745
 
 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.