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ENAMINE-ZINC03539249

 MMsINC code: MMs01498161
Type: Tautomer
Formula: C24H31N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1c(cccc1C)C(C)C)\C=C\c1ccccc1
InChI:   InChI=1/C24H31N3O3S/c1-19(2)22-11-7-8-20(3)24(22)25-23(28)18-26-13-15-27(16-14-26)31(29,30)17-12-21-9-5-4-6-10-21/h4-12,17,19H,13-16,18H2,1-3H3,(H,25,28)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.596 g/mol  logS: -4.90959  SlogP: 3.67522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851074  Sterimol/B1: 2.5663  Sterimol/B2: 4.1328  Sterimol/B3: 5.24522
  Sterimol/B4: 8.3252  Sterimol/L: 18.5431 
 
 Surface and Volume Properties
  Accessible surface: 739.435  Positive charged surface: 460.376  Negative charged surface: 279.059  Volume: 432.375
  Hydrophobic surface: 610.724  Hydrophilic surface: 128.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01498160
ENAMINE-ZINC03539249