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ENAMINE-ZINC03318027

 MMsINC code: MMs01368297
Type: Ionized
Formula: C24H28N3O4S+
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)\C=C\C(=O)NCC([NH+](C)C)c1cccc
c1
InChI:   InChI=1/C24H27N3O4S/c1-27(2)23(20-7-4-3-5-8-20)18-25-24(28)15-12-19-10-13-22(14-11-19)32(29,30)26-17-21-9-6-16-31-21/h3-16,23,26H,17-18H2,1-2H3,(H,25,28)/p+1/b15-12+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.571 g/mol  logS: -5.03568  SlogP: 2.1352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423742  Sterimol/B1: 2.27181  Sterimol/B2: 4.03706  Sterimol/B3: 6.09095
  Sterimol/B4: 6.7403  Sterimol/L: 23.5354 
 
 Surface and Volume Properties
  Accessible surface: 780.727  Positive charged surface: 481.424  Negative charged surface: 299.303  Volume: 437.875
  Hydrophobic surface: 609.271  Hydrophilic surface: 171.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01368296
ENAMINE-ZINC03318027