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PUBCHEM-ZINC05829800

 MMsINC code: MMs03404777
Type: Neutral
Formula: C4H10O2S2
SMILES:   SC(C(S)CO)CO
InChI:   InChI=1/C4H10O2S2/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.254 g/mol  logS: -1.16238  SlogP: -0.4322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.259222  Sterimol/B1: 2.91263  Sterimol/B2: 3.49686  Sterimol/B3: 3.85783
  Sterimol/B4: 4.02907  Sterimol/L: 8.7345 
 
 Surface and Volume Properties
  Accessible surface: 310.766  Positive charged surface: 189.98  Negative charged surface: 120.786  Volume: 133.5
  Hydrophobic surface: 124.646  Hydrophilic surface: 186.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.