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PUBCHEM-ZINC05515622

 MMsINC code: MMs03294704
Type: Neutral
Formula: C7H16O2S2
SMILES:   S(C(CSCCO)C)CCO
InChI:   InChI=1/C7H16O2S2/c1-7(11-5-3-9)6-10-4-2-8/h7-9H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.335 g/mol  logS: -1.49643  SlogP: 0.8259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422497  Sterimol/B1: 2.35512  Sterimol/B2: 2.74957  Sterimol/B3: 3.00113
  Sterimol/B4: 6.35041  Sterimol/L: 14.5491 
 
 Surface and Volume Properties
  Accessible surface: 431.103  Positive charged surface: 322.677  Negative charged surface: 108.426  Volume: 191.375
  Hydrophobic surface: 256.204  Hydrophilic surface: 174.899
 
 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.