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PUBCHEM-ZINC05879434

 MMsINC code: MMs03426111
Type: Neutral
Formula: C10H12O4S
SMILES:   S(CCC(OC)=O)c1cc(O)ccc1O
InChI:   InChI=1/C10H12O4S/c1-14-10(13)4-5-15-9-6-7(11)2-3-8(9)12/h2-3,6,11-12H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -1.97247  SlogP: 1.753  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0163741  Sterimol/B1: 2.43302  Sterimol/B2: 2.60125  Sterimol/B3: 4.16278
  Sterimol/B4: 4.85795  Sterimol/L: 14.8828 
 
 Surface and Volume Properties
  Accessible surface: 447.846  Positive charged surface: 294.313  Negative charged surface: 153.533  Volume: 205.875
  Hydrophobic surface: 274.693  Hydrophilic surface: 173.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.