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CHEMBRIDGE-ZINC02060218

 MMsINC code: MMs00701166
Type: Neutral
Formula: C23H23NO4S
SMILES:   s1cc(-c2ccc(OC)cc2)c(C(O)=O)c1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H23NO4S/c1-23(2,3)16-9-5-15(6-10-16)20(25)24-21-19(22(26)27)18(13-29-21)14-7-11-17(28-4)12-8-14/h5-13H,1-4H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -7.78562  SlogP: 5.6717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223166  Sterimol/B1: 2.44027  Sterimol/B2: 4.2756  Sterimol/B3: 4.69621
  Sterimol/B4: 4.97199  Sterimol/L: 21.3103 
 
 Surface and Volume Properties
  Accessible surface: 683.982  Positive charged surface: 395.041  Negative charged surface: 288.94  Volume: 387.125
  Hydrophobic surface: 513.367  Hydrophilic surface: 170.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00701167
CHEMBRIDGE-ZINC02060218