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PUBCHEM-ZINC03644628

 MMsINC code: MMs03032474
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NC(C)(C)C)cccc2)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H28N2O5S/c1-22(2,3)23-21(25)18-12-15-8-6-7-9-16(15)14-24(18)30(26,27)17-10-11-19(28-4)20(13-17)29-5/h6-11,13,18H,12,14H2,1-5H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -4.50517  SlogP: 3.00047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212376  Sterimol/B1: 3.2863  Sterimol/B2: 6.41417  Sterimol/B3: 6.41579
  Sterimol/B4: 7.04536  Sterimol/L: 15.1935 
 
 Surface and Volume Properties
  Accessible surface: 655.172  Positive charged surface: 462.208  Negative charged surface: 192.964  Volume: 400.75
  Hydrophobic surface: 532.363  Hydrophilic surface: 122.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.