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ENAMINE-ZINC03323568

 MMsINC code: MMs01371655
Type: Neutral
Formula: C23H28N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)N1CCc2c1cccc2)C)\C=C\c1ccccc1
InChI:   InChI=1/C23H27N3O3S/c1-19(23(27)26-13-11-21-9-5-6-10-22(21)26)24-14-16-25(17-15-24)30(28,29)18-12-20-7-3-2-4-8-20/h2-10,12,18-19H,11,13-17H2,1H3/p+1/b18-12+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -3.93891  SlogP: 1.16537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103969  Sterimol/B1: 3.71874  Sterimol/B2: 4.5244  Sterimol/B3: 5.27999
  Sterimol/B4: 6.49607  Sterimol/L: 17.6566 
 
 Surface and Volume Properties
  Accessible surface: 680.845  Positive charged surface: 425.185  Negative charged surface: 255.66  Volume: 413.75
  Hydrophobic surface: 570.435  Hydrophilic surface: 110.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01371656
ENAMINE-ZINC03323568