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NCID-ZINC01682825

 MMsINC code: MMs02316467
Type: Neutral
Formula: C8H14O2S2
SMILES:   S(C(=O)C)CCCCSC(=O)C
InChI:   InChI=1/C8H14O2S2/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.30657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.33 g/mol  logS: -2.76718  SlogP: 2.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214817  Sterimol/B1: 2.37519  Sterimol/B2: 2.37557  Sterimol/B3: 2.98009
  Sterimol/B4: 3.43878  Sterimol/L: 16.2091 
 
 Surface and Volume Properties
  Accessible surface: 437.543  Positive charged surface: 259.792  Negative charged surface: 177.751  Volume: 196.25
  Hydrophobic surface: 298.106  Hydrophilic surface: 139.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.