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PUBCHEM-ZINC05973400

 MMsINC code: MMs03468924
Type: Neutral
Formula: C7H15NS2
SMILES:   SC(=S)N(CCCC)CC
InChI:   InChI=1/C7H15NS2/c1-3-5-6-8(4-2)7(9)10/h3-6H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.336 g/mol  logS: -3.54485  SlogP: 2.3231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115172  Sterimol/B1: 2.45646  Sterimol/B2: 3.18274  Sterimol/B3: 3.58834
  Sterimol/B4: 5.502  Sterimol/L: 11.4889 
 
 Surface and Volume Properties
  Accessible surface: 386.343  Positive charged surface: 221.809  Negative charged surface: 164.535  Volume: 179.875
  Hydrophobic surface: 226.868  Hydrophilic surface: 159.475
 
 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.