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NCID-ZINC01686211

 MMsINC code: MMs02319178
Type: Neutral
Formula: C7H14OS2
SMILES:   S(C(SCC)C(=O)C)CC
InChI:   InChI=1/C7H14OS2/c1-4-9-7(6(3)8)10-5-2/h7H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.32 g/mol  logS: -2.44816  SlogP: 2.4077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150042  Sterimol/B1: 2.45804  Sterimol/B2: 3.43951  Sterimol/B3: 3.95454
  Sterimol/B4: 6.57673  Sterimol/L: 10.5541 
 
 Surface and Volume Properties
  Accessible surface: 388.689  Positive charged surface: 252.216  Negative charged surface: 136.473  Volume: 177.5
  Hydrophobic surface: 267.279  Hydrophilic surface: 121.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.