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ENAMINE-ZINC05392629

 MMsINC code: MMs01610111
Type: Neutral
Formula: C18H26N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C1CC1)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C18H26N2O3S/c1-12-11-13(2)15(4)17(14(12)3)24(22,23)20-9-7-19(8-10-20)18(21)16-5-6-16/h11,16H,5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.483 g/mol  logS: -3.0915  SlogP: 2.16318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115411  Sterimol/B1: 2.54565  Sterimol/B2: 2.84561  Sterimol/B3: 5.98125
  Sterimol/B4: 6.86397  Sterimol/L: 15.9469 
 
 Surface and Volume Properties
  Accessible surface: 580.935  Positive charged surface: 373.253  Negative charged surface: 207.681  Volume: 337.375
  Hydrophobic surface: 471.655  Hydrophilic surface: 109.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.