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CHEMBRIDGE-ZINC00702708

 MMsINC code: MMs00640994
Type: Tautomer
Formula: C22H23NO5S
SMILES:   s1cccc1C\1N(CC2OCCC2)C(=O)C(=O)/C/1=C(\O)/c1ccc(OCC)cc1
InChI:   InChI=1/C22H23NO5S/c1-2-27-15-9-7-14(8-10-15)20(24)18-19(17-6-4-12-29-17)23(22(26)21(18)25)13-16-5-3-11-28-16/h4,6-10,12,16,19,24H,2-3,5,11,13H2,1H3/b20-18+/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -4.74188  SlogP: 3.843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.07756  Sterimol/B1: 3.3743  Sterimol/B2: 4.19625  Sterimol/B3: 4.24511
  Sterimol/B4: 7.84865  Sterimol/L: 19.3178 
 
 Surface and Volume Properties
  Accessible surface: 673.685  Positive charged surface: 421.874  Negative charged surface: 251.811  Volume: 383.125
  Hydrophobic surface: 553.675  Hydrophilic surface: 120.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00640991
CHEMBRIDGE-ZINC00702708