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PUBCHEM-ZINC05830317

 MMsINC code: MMs03405165
Type: Neutral
Formula: C4H9O3S2+
SMILES:   [S+](=O)CC(O)C(O)CS
InChI:   InChI=1/C4H8O3S2/c5-3(1-8)4(6)2-9-7/h3-6H,1-2H2/p+1/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.245 g/mol  logS: -1.1467  SlogP: -0.9339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154317  Sterimol/B1: 2.4947  Sterimol/B2: 2.797  Sterimol/B3: 3.23982
  Sterimol/B4: 3.47621  Sterimol/L: 11.7836 
 
 Surface and Volume Properties
  Accessible surface: 331.255  Positive charged surface: 209.442  Negative charged surface: 121.813  Volume: 139
  Hydrophobic surface: 125.719  Hydrophilic surface: 205.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.