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PUBCHEM-ZINC05888595

 MMsINC code: MMs03430443
Type: Neutral
Formula: C6H12O3S
SMILES:   SC1C(OC(O)CC1O)C
InChI:   InChI=1/C6H12O3S/c1-3-6(10)4(7)2-5(8)9-3/h3-8,10H,2H2,1H3/t3-,4+,5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.225 g/mol  logS: -0.87511  SlogP: -0.2271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22439  Sterimol/B1: 2.49578  Sterimol/B2: 3.07774  Sterimol/B3: 3.16469
  Sterimol/B4: 5.56762  Sterimol/L: 8.82191 
 
 Surface and Volume Properties
  Accessible surface: 334.853  Positive charged surface: 227.242  Negative charged surface: 107.611  Volume: 147.5
  Hydrophobic surface: 170.496  Hydrophilic surface: 164.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.