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PUBCHEM-ZINC05830315

 MMsINC code: MMs03405163
Type: Neutral
Formula: C4H10OS3
SMILES:   SC(C(O)CS)CS
InChI:   InChI=1/C4H10OS3/c5-3(1-6)4(8)2-7/h3-8H,1-2H2/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.321 g/mol  logS: -2.35338  SlogP: 0.5053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156643  Sterimol/B1: 2.8073  Sterimol/B2: 3.03361  Sterimol/B3: 3.66996
  Sterimol/B4: 3.7878  Sterimol/L: 11.3485 
 
 Surface and Volume Properties
  Accessible surface: 336.609  Positive charged surface: 182.17  Negative charged surface: 154.438  Volume: 146.375
  Hydrophobic surface: 167.497  Hydrophilic surface: 169.112
 
 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.