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PUBCHEM-ZINC06170769

 MMsINC code: MMs03579068
Type: Neutral
Formula: C22H23NO4S
SMILES:   s1cc(c2c1cccc2)C(N1CCCC1C(O)=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H23NO4S/c1-26-18-10-9-14(12-19(18)27-2)21(23-11-5-7-17(23)22(24)25)16-13-28-20-8-4-3-6-15(16)20/h3-4,6,8-10,12-13,17,21H,5,7,11H2,1-2H3,(H,24,25)/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -5.17364  SlogP: 4.6524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277982  Sterimol/B1: 3.57005  Sterimol/B2: 5.94638  Sterimol/B3: 6.3812
  Sterimol/B4: 6.59701  Sterimol/L: 14.5909 
 
 Surface and Volume Properties
  Accessible surface: 632.844  Positive charged surface: 438.861  Negative charged surface: 192.486  Volume: 369.625
  Hydrophobic surface: 551.073  Hydrophilic surface: 81.771
 
 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


MMs03579069
PUBCHEM-ZINC06170769