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PUBCHEM-ZINC06170781

 MMsINC code: MMs03579080
Type: Neutral
Formula: C22H23NO4S
SMILES:   s1c2c(cc1C(N1CCCC1C(O)=O)c1cc(OC)c(OC)cc1)cccc2
InChI:   InChI=1/C22H23NO4S/c1-26-17-10-9-15(12-18(17)27-2)21(23-11-5-7-16(23)22(24)25)20-13-14-6-3-4-8-19(14)28-20/h3-4,6,8-10,12-13,16,21H,5,7,11H2,1-2H3,(H,24,25)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -5.32656  SlogP: 4.6524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263902  Sterimol/B1: 2.06455  Sterimol/B2: 2.17349  Sterimol/B3: 7.50512
  Sterimol/B4: 9.68701  Sterimol/L: 14.5627 
 
 Surface and Volume Properties
  Accessible surface: 642.902  Positive charged surface: 459.205  Negative charged surface: 178.527  Volume: 371
  Hydrophobic surface: 563.483  Hydrophilic surface: 79.419
 
 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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Ions/Tautomers related molecules


MMs03579081
PUBCHEM-ZINC06170781