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PUBCHEM-ZINC03897895

 MMsINC code: MMs03083723
Type: Neutral
Formula: C8H18O2S2
SMILES:   S(SCC(CO)C)CC(CO)C
InChI:   InChI=1/C8H18O2S2/c1-7(3-9)5-11-12-6-8(2)4-10/h7-10H,3-6H2,1-2H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.362 g/mol  logS: -2.08822  SlogP: 1.6246  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0653672  Sterimol/B1: 2.35272  Sterimol/B2: 2.85238  Sterimol/B3: 3.55956
  Sterimol/B4: 4.94886  Sterimol/L: 12.6638 
 
 Surface and Volume Properties
  Accessible surface: 433.573  Positive charged surface: 306.431  Negative charged surface: 127.142  Volume: 204.25
  Hydrophobic surface: 240.655  Hydrophilic surface: 192.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.