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IBS-ZINC02115954

 MMsINC code: MMs01788723
Type: Neutral
Formula: C19H22N2O7S
SMILES:   S(=O)(=O)(NC(C(=O)NC(Cc1ccc(O)cc1)C(O)=O)CO)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O7S/c1-12-2-8-15(9-3-12)29(27,28)21-17(11-22)18(24)20-16(19(25)26)10-13-4-6-14(23)7-5-13/h2-9,16-17,21-23H,10-11H2,1H3,(H,20,24)(H,25,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.458 g/mol  logS: -3.13007  SlogP: 0.15189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169889  Sterimol/B1: 3.46028  Sterimol/B2: 4.27026  Sterimol/B3: 5.11757
  Sterimol/B4: 7.81806  Sterimol/L: 14.9952 
 
 Surface and Volume Properties
  Accessible surface: 634.613  Positive charged surface: 370.77  Negative charged surface: 263.843  Volume: 370.5
  Hydrophobic surface: 373.795  Hydrophilic surface: 260.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01788724
IBS-ZINC02115954