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NCID-ZINC01641206

 MMsINC code: MMs02283209
Type: Neutral
Formula: C8H18O2S2
SMILES:   S(C(CCSCCO)C)CCO
InChI:   InChI=1/C8H18O2S2/c1-8(12-7-4-10)2-5-11-6-3-9/h8-10H,2-7H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.362 g/mol  logS: -1.6982  SlogP: 1.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378878  Sterimol/B1: 2.38845  Sterimol/B2: 2.78214  Sterimol/B3: 2.90463
  Sterimol/B4: 6.55507  Sterimol/L: 15.371 
 
 Surface and Volume Properties
  Accessible surface: 463.015  Positive charged surface: 344.433  Negative charged surface: 118.582  Volume: 208.75
  Hydrophobic surface: 281.233  Hydrophilic surface: 181.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.