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CHEMSTAR-ZINC04195851

 MMsINC code: MMs01111108
Type: Ionized
Formula: C23H21N2O5S-
SMILES:   s1c(-c2ccccc2)c(C)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)CCC(=O)[O-]
InChI:   InChI=1/C23H22N2O5S/c1-14-20(22(29)24-16-8-10-17(30-2)11-9-16)23(25-18(26)12-13-19(27)28)31-21(14)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.496 g/mol  logS: -6.14813  SlogP: 3.45302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414269  Sterimol/B1: 2.49609  Sterimol/B2: 4.26371  Sterimol/B3: 4.39455
  Sterimol/B4: 12.5612  Sterimol/L: 18.2235 
 
 Surface and Volume Properties
  Accessible surface: 722.753  Positive charged surface: 413.54  Negative charged surface: 309.212  Volume: 404.25
  Hydrophobic surface: 554.386  Hydrophilic surface: 168.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01111107
CHEMSTAR-ZINC04195851