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PUBCHEM-ZINC06364424

 MMsINC code: MMs03688519
Type: Neutral
Formula: C11H24NS2+
SMILES:   [SH+]=C(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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.452 g/mol  logS: -5.15848  SlogP: 2.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867161  Sterimol/B1: 2.03271  Sterimol/B2: 2.45342  Sterimol/B3: 3.65603
  Sterimol/B4: 7.60925  Sterimol/L: 13.8089 
 
 Surface and Volume Properties
  Accessible surface: 480.575  Positive charged surface: 288.499  Negative charged surface: 192.076  Volume: 252.25
  Hydrophobic surface: 290.816  Hydrophilic surface: 189.759
 
 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.