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PUBCHEM-ZINC02110154

 MMsINC code: MMs02873053
Type: Ionized
Formula: C24H28N3O3S+
SMILES:   s1cc(c2c1cccc2)C(=O)NN\C(=C\C)\c1ccc(OCC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C24H27N3O3S/c1-2-22(25-26-24(28)21-17-31-23-6-4-3-5-20(21)23)18-7-9-19(10-8-18)30-16-13-27-11-14-29-15-12-27/h2-10,17,25H,11-16H2,1H3,(H,26,28)/p+1/b22-2+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.572 g/mol  logS: -5.29072  SlogP: 2.4906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377885  Sterimol/B1: 2.2138  Sterimol/B2: 3.05936  Sterimol/B3: 4.35135
  Sterimol/B4: 11.091  Sterimol/L: 20.5951 
 
 Surface and Volume Properties
  Accessible surface: 769.514  Positive charged surface: 500.798  Negative charged surface: 262.5  Volume: 430.5
  Hydrophobic surface: 663.273  Hydrophilic surface: 106.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02873052
PUBCHEM-ZINC02110154