logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC04418133

 MMsINC code: MMs00769240
Type: Neutral
Formula: C22H23NO4S
SMILES:   S(Cc1ccccc1)CC(NC(=O)c1ccccc1C#CC(O)(C)C)C(O)=O
InChI:   InChI=1/C22H23NO4S/c1-22(2,27)13-12-17-10-6-7-11-18(17)20(24)23-19(21(25)26)15-28-14-16-8-4-3-5-9-16/h3-11,19,27H,14-15H2,1-2H3,(H,23,24)(H,25,26)/t19-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=82.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -5.64031  SlogP: 3.19181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172061  Sterimol/B1: 3.24297  Sterimol/B2: 3.31124  Sterimol/B3: 6.63431
  Sterimol/B4: 8.95513  Sterimol/L: 17.5303 
 
 Surface and Volume Properties
  Accessible surface: 714.536  Positive charged surface: 427.071  Negative charged surface: 287.465  Volume: 384.875
  Hydrophobic surface: 510.346  Hydrophilic surface: 204.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00769241
CHEMBRIDGE-ZINC04418133