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CHEMDIV-ZINC04316277

 MMsINC code: MMs00933885
Type: Neutral
Formula: C22H25NO5S
SMILES:   S(=O)(=O)(C1C2CC(Oc3c2cc(OC)cc3)(NC1=O)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H25NO5S/c1-13(2)14-5-8-16(9-6-14)29(25,26)20-18-12-22(3,23-21(20)24)28-19-10-7-15(27-4)11-17(18)19/h5-11,13,18,20H,12H2,1-4H3,(H,23,24)/t18-,20+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.51 g/mol  logS: -5.88981  SlogP: 3.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115476  Sterimol/B1: 3.07262  Sterimol/B2: 5.08399  Sterimol/B3: 5.50977
  Sterimol/B4: 7.73155  Sterimol/L: 15.4499 
 
 Surface and Volume Properties
  Accessible surface: 634.311  Positive charged surface: 428.742  Negative charged surface: 205.568  Volume: 379.5
  Hydrophobic surface: 490.653  Hydrophilic surface: 143.658
 
 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.