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PUBCHEM-ZINC05830226

 MMsINC code: MMs03405083
Type: Neutral
Formula: C16H25OS+
SMILES:   [S+]1(CCCC1)CC(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H25OS/c17-15(11-18-3-1-2-4-18)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,1-11H2/q+1/t12-,13+,14-,16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.441 g/mol  logS: -4.73364  SlogP: 3.184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114056  Sterimol/B1: 2.72646  Sterimol/B2: 3.78957  Sterimol/B3: 3.99696
  Sterimol/B4: 4.8583  Sterimol/L: 14.134 
 
 Surface and Volume Properties
  Accessible surface: 481.152  Positive charged surface: 388.911  Negative charged surface: 92.2414  Volume: 269.375
  Hydrophobic surface: 443.183  Hydrophilic surface: 37.969
 
 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.