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NCID-ZINC06019855

 MMsINC code: MMs02518174
Type: Neutral
Formula: C22H27N2O4S+
SMILES:   S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NCCC(OCC)=O
InChI:   InChI=1/C22H26N2O4S/c1-2-28-20(25)13-14-23-22(27)18-10-4-5-11-19(18)29-21(26)12-6-9-17-24-15-7-3-8-16-24/h3-5,7-8,10-11,15-16H,2,6,9,12-14,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -4.2483  SlogP: 3.4127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308228  Sterimol/B1: 2.53071  Sterimol/B2: 2.71378  Sterimol/B3: 4.36663
  Sterimol/B4: 13.6133  Sterimol/L: 19.9285 
 
 Surface and Volume Properties
  Accessible surface: 769.659  Positive charged surface: 523.029  Negative charged surface: 246.63  Volume: 405.875
  Hydrophobic surface: 597.796  Hydrophilic surface: 171.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.