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CHEMBRIDGE-ZINC04978830

 MMsINC code: MMs00817527
Type: Tautomer
Formula: C22H23NO5S
SMILES:   s1cccc1C\1N(CCCOC)C(=O)C(=O)/C/1=C(\O)/c1cc2CC(Oc2cc1)C
InChI:   InChI=1/C22H23NO5S/c1-13-11-15-12-14(6-7-16(15)28-13)20(24)18-19(17-5-3-10-29-17)23(8-4-9-27-2)22(26)21(18)25/h3,5-7,10,12-13,19,24H,4,8-9,11H2,1-2H3/b20-18+/t13-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -4.57514  SlogP: 3.62517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429853  Sterimol/B1: 2.91721  Sterimol/B2: 2.92716  Sterimol/B3: 4.1124
  Sterimol/B4: 7.56744  Sterimol/L: 20.0015 
 
 Surface and Volume Properties
  Accessible surface: 674.947  Positive charged surface: 444.899  Negative charged surface: 230.049  Volume: 380
  Hydrophobic surface: 543.865  Hydrophilic surface: 131.082
 
 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:


MMs00817524
CHEMBRIDGE-ZINC04978830