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CHEMDIV-ZINC01076462

 MMsINC code: MMs00862270
Type: Ionized
Formula: C21H19N2O5S-
SMILES:   s1cccc1-c1n(CC(=O)Nc2ccccc2C(OC)=O)c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C21H20N2O5S/c1-28-21(27)15-5-2-3-6-16(15)22-19(24)13-23-14(9-11-20(25)26)8-10-17(23)18-7-4-12-29-18/h2-8,10,12H,9,11,13H2,1H3,(H,22,24)(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.44416  SlogP: 2.59077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18041  Sterimol/B1: 2.49093  Sterimol/B2: 3.74331  Sterimol/B3: 6.44841
  Sterimol/B4: 7.12426  Sterimol/L: 16.0169 
 
 Surface and Volume Properties
  Accessible surface: 627.259  Positive charged surface: 349.941  Negative charged surface: 277.318  Volume: 374.75
  Hydrophobic surface: 518.645  Hydrophilic surface: 108.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00862269
CHEMDIV-ZINC01076462