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NCID-ZINC01698403

 MMsINC code: MMs02328710
Type: Neutral
Formula: C5H10O2S2
SMILES:   S1SCC(C1)(CO)CO
InChI:   InChI=1/C5H10O2S2/c6-1-5(2-7)3-8-9-4-5/h6-7H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.265 g/mol  logS: -1.38087  SlogP: 0.3524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.58741  Sterimol/B1: 2.26956  Sterimol/B2: 3.32239  Sterimol/B3: 3.90314
  Sterimol/B4: 4.79396  Sterimol/L: 9.03247 
 
 Surface and Volume Properties
  Accessible surface: 317.786  Positive charged surface: 203.684  Negative charged surface: 114.101  Volume: 141
  Hydrophobic surface: 136.921  Hydrophilic surface: 180.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.