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PUBCHEM-ZINC06019799

 MMsINC code: MMs03495016
Type: Neutral
Formula: C6H14NOS2+
SMILES:   S([N+]1(SC)CCOCC1)C
InChI:   InChI=1/C6H14NOS2/c1-9-7(10-2)3-5-8-6-4-7/h3-6H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.316 g/mol  logS: -1.62019  SlogP: 1.3894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252546  Sterimol/B1: 2.6665  Sterimol/B2: 3.28878  Sterimol/B3: 3.57386
  Sterimol/B4: 5.46833  Sterimol/L: 9.59969 
 
 Surface and Volume Properties
  Accessible surface: 341.145  Positive charged surface: 283.02  Negative charged surface: 58.1251  Volume: 168.875
  Hydrophobic surface: 318.269  Hydrophilic surface: 22.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.