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NCID-ZINC04362873

 MMsINC code: MMs02384034
Type: Neutral
Formula: C3H8OS2
SMILES:   SCC(O)CS
InChI:   InChI=1/C3H8OS2/c4-3(1-5)2-6/h3-6H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.228 g/mol  logS: -1.36492  SlogP: 0.2069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134213  Sterimol/B1: 2.55141  Sterimol/B2: 2.57938  Sterimol/B3: 3.15244
  Sterimol/B4: 3.84076  Sterimol/L: 10.0805 
 
 Surface and Volume Properties
  Accessible surface: 292.156  Positive charged surface: 170.826  Negative charged surface: 121.33  Volume: 109.625
  Hydrophobic surface: 147.116  Hydrophilic surface: 145.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.