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NCID-ZINC01632253

 MMsINC code: MMs02276879
Type: Neutral
Formula: C7H16O2S2
SMILES:   S(CCCSCCO)CCO
InChI:   InChI=1/C7H16O2S2/c8-2-6-10-4-1-5-11-7-3-9/h8-9H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.335 g/mol  logS: -1.37099  SlogP: 0.8275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224142  Sterimol/B1: 2.34871  Sterimol/B2: 2.37542  Sterimol/B3: 2.37559
  Sterimol/B4: 3.1549  Sterimol/L: 17.3602 
 
 Surface and Volume Properties
  Accessible surface: 443.352  Positive charged surface: 336.094  Negative charged surface: 107.258  Volume: 189.75
  Hydrophobic surface: 274.016  Hydrophilic surface: 169.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.