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NCID-ZINC05217751

 MMsINC code: MMs02450043
Type: Neutral
Formula: C8H16OS2
SMILES:   S1CC(O)CSC1C(C)(C)C
InChI:   InChI=1/C8H16OS2/c1-8(2,3)7-10-4-6(9)5-11-7/h6-7,9H,4-5H2,1-3H3/t6-,7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.347 g/mol  logS: -2.33385  SlogP: 2.1995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16911  Sterimol/B1: 1.969  Sterimol/B2: 3.55756  Sterimol/B3: 3.79912
  Sterimol/B4: 4.69764  Sterimol/L: 11.0483 
 
 Surface and Volume Properties
  Accessible surface: 375.017  Positive charged surface: 255.457  Negative charged surface: 119.56  Volume: 185.75
  Hydrophobic surface: 224.947  Hydrophilic surface: 150.07
 
 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.