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NCID-ZINC01765078

 MMsINC code: MMs02369320
Type: Neutral
Formula: C6H14O2S2
SMILES:   S(SOCCC)OCCC
InChI:   InChI=1/C6H14O2S2/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.308 g/mol  logS: -3.2533  SlogP: 3.051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0349112  Sterimol/B1: 2.28062  Sterimol/B2: 2.95327  Sterimol/B3: 3.09009
  Sterimol/B4: 4.80993  Sterimol/L: 14.3164 
 
 Surface and Volume Properties
  Accessible surface: 424.416  Positive charged surface: 350.615  Negative charged surface: 73.8007  Volume: 174.5
  Hydrophobic surface: 365.478  Hydrophilic surface: 58.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.