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ENAMINE-ZINC03231467

MMsINC code: MMs01319335

Type: Neutral
Formula: C23H30N2O2S
SMILES:   S(CC(=O)NC(C(N1CCOCC1)c1ccccc1)C)c1cc(ccc1C)C
InChI:   InChI=1/C23H30N2O2S/c1-17-9-10-18(2)21(15-17)28-16-22(26)24-19(3)23(20-7-5-4-6-8-20)25-11-13-27-14-12-25/h4-10,15,19,23H,11-14,16H2,1-3H3,(H,24,26)/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -5.49772  SlogP: 4.06924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179535  Sterimol/B1: 3.1152  Sterimol/B2: 3.78236  Sterimol/B3: 7.09705
  Sterimol/B4: 8.08053  Sterimol/L: 16.0791 
 
 Surface and Volume Properties
  Accessible surface: 691.598  Positive charged surface: 464.483  Negative charged surface: 227.115  Volume: 404
  Hydrophobic surface: 613.455  Hydrophilic surface: 78.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01319336
ENAMINE-ZINC03231467