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PUBCHEM-ZINC04831419

 MMsINC code: MMs03177165
Type: Neutral
Formula: C12H16O5S
SMILES:   S(C1OC(C(O)CO)C(O)C1O)c1ccccc1
InChI:   InChI=1/C12H16O5S/c13-6-8(14)11-9(15)10(16)12(17-11)18-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10-,11+,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.321 g/mol  logS: -1.76833  SlogP: -0.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126564  Sterimol/B1: 2.88805  Sterimol/B2: 3.83605  Sterimol/B3: 4.70637
  Sterimol/B4: 6.25536  Sterimol/L: 12.4675 
 
 Surface and Volume Properties
  Accessible surface: 476.855  Positive charged surface: 305.828  Negative charged surface: 171.027  Volume: 240
  Hydrophobic surface: 284.617  Hydrophilic surface: 192.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.