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PUBCHEM-ZINC06656266

 MMsINC code: MMs03835977
Type: Neutral
Formula: C9H12O3S2
SMILES:   S(C)c1ccc(S(OCC)(=O)=O)cc1
InChI:   InChI=1/C9H12O3S2/c1-3-12-14(10,11)9-6-4-8(13-2)5-7-9/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.324 g/mol  logS: -3.12874  SlogP: 2.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106206  Sterimol/B1: 2.4799  Sterimol/B2: 2.57004  Sterimol/B3: 4.96758
  Sterimol/B4: 5.88246  Sterimol/L: 13.2491 
 
 Surface and Volume Properties
  Accessible surface: 424.844  Positive charged surface: 209.866  Negative charged surface: 214.978  Volume: 201.375
  Hydrophobic surface: 283.299  Hydrophilic surface: 141.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.