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NCID-ZINC05085555

 MMsINC code: MMs02438907
Type: Neutral
Formula: C4H8OS2
SMILES:   S1CC(O)CSC1
InChI:   InChI=1/C4H8OS2/c5-4-1-6-3-7-2-4/h4-5H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.239 g/mol  logS: -1.2261  SlogP: 0.7848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180688  Sterimol/B1: 2.40785  Sterimol/B2: 2.59194  Sterimol/B3: 3.08382
  Sterimol/B4: 5.07582  Sterimol/L: 8.89838 
 
 Surface and Volume Properties
  Accessible surface: 285.103  Positive charged surface: 176.852  Negative charged surface: 108.251  Volume: 117.5
  Hydrophobic surface: 135.539  Hydrophilic surface: 149.564
 
 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.