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CHEMDIV-ZINC06808445

 MMsINC code: MMs01035968
Type: Neutral
Formula: C21H23NO5S
SMILES:   S(=O)(=O)(C1C2CC(Oc3c2cc(OC)cc3)(NC1=O)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C21H23NO5S/c1-12-5-7-15(9-13(12)2)28(24,25)19-17-11-21(3,22-20(19)23)27-18-8-6-14(26-4)10-16(17)18/h5-10,17,19H,11H2,1-4H3,(H,22,23)/t17-,19+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -5.33329  SlogP: 2.86664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172176  Sterimol/B1: 4.25383  Sterimol/B2: 4.4909  Sterimol/B3: 6.5385
  Sterimol/B4: 6.66796  Sterimol/L: 14.4545 
 
 Surface and Volume Properties
  Accessible surface: 609.304  Positive charged surface: 398.582  Negative charged surface: 210.722  Volume: 357.5
  Hydrophobic surface: 508.132  Hydrophilic surface: 101.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.