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PUBCHEM-ZINC02853856

 MMsINC code: MMs02940086
Type: Ionized
Formula: C22H30N3O4S+
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)c2ccc(cc2)C[NH+]2CCOCC2)cc1
InChI:   InChI=1/C22H29N3O4S/c1-3-25(4-2)30(27,28)21-11-9-20(10-12-21)23-22(26)19-7-5-18(6-8-19)17-24-13-15-29-16-14-24/h5-12H,3-4,13-17H2,1-2H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.565 g/mol  logS: -4.06139  SlogP: 1.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400409  Sterimol/B1: 2.21375  Sterimol/B2: 2.78016  Sterimol/B3: 5.8386
  Sterimol/B4: 6.14653  Sterimol/L: 22.4889 
 
 Surface and Volume Properties
  Accessible surface: 726.97  Positive charged surface: 495.327  Negative charged surface: 231.643  Volume: 418.125
  Hydrophobic surface: 554.016  Hydrophilic surface: 172.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02940085
PUBCHEM-ZINC02853856