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PUBCHEM-ZINC06495370

 MMsINC code: MMs03768018
Type: Neutral
Formula: C5H10OS2
SMILES:   S1C(CSC1C)CO
InChI:   InChI=1/C5H10OS2/c1-4-7-3-5(2-6)8-4/h4-6H,2-3H2,1H3/t4-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.266 g/mol  logS: -1.72854  SlogP: 1.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161842  Sterimol/B1: 2.49809  Sterimol/B2: 2.79961  Sterimol/B3: 3.24499
  Sterimol/B4: 4.32714  Sterimol/L: 9.81476 
 
 Surface and Volume Properties
  Accessible surface: 321.334  Positive charged surface: 216.053  Negative charged surface: 105.282  Volume: 137
  Hydrophobic surface: 181.574  Hydrophilic surface: 139.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.