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CHEMSTAR-ZINC03156030

 MMsINC code: MMs01084639
Type: Ionized
Formula: C15H24NO2S+
SMILES:   S(CCCC[NH+]1CCCCC1)c1cc(O)ccc1O
InChI:   InChI=1/C15H23NO2S/c17-13-6-7-14(18)15(12-13)19-11-5-4-10-16-8-2-1-3-9-16/h6-7,12,17-18H,1-5,8-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.428 g/mol  logS: -2.71357  SlogP: 2.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349048  Sterimol/B1: 3.20837  Sterimol/B2: 3.35358  Sterimol/B3: 3.56573
  Sterimol/B4: 5.222  Sterimol/L: 17.4326 
 
 Surface and Volume Properties
  Accessible surface: 555.266  Positive charged surface: 403.778  Negative charged surface: 151.489  Volume: 288.625
  Hydrophobic surface: 416.841  Hydrophilic surface: 138.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01084638
CHEMSTAR-ZINC03156030