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PUBCHEM-ZINC06364421

 MMsINC code: MMs03688518
Type: Neutral
Formula: C11H23NS2
SMILES:   SC(=S)N(CCC(C)C)CCC(C)C
InChI:   InChI=1/C11H23NS2/c1-9(2)5-7-12(11(13)14)8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.444 g/mol  logS: -5.29228  SlogP: 3.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935268  Sterimol/B1: 2.24693  Sterimol/B2: 2.42725  Sterimol/B3: 3.82579
  Sterimol/B4: 7.62302  Sterimol/L: 13.6416 
 
 Surface and Volume Properties
  Accessible surface: 479.637  Positive charged surface: 284.881  Negative charged surface: 194.756  Volume: 250.375
  Hydrophobic surface: 284.919  Hydrophilic surface: 194.718
 
 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.