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


CHEMDIV-ZINC02944272

 MMsINC code: MMs00896195
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(CCC(NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C)C(O)=O)C
InChI:   InChI=1/C20H22N2O4S/c1-13-7-9-14(10-8-13)18(23)21-16-6-4-3-5-15(16)19(24)22-17(20(25)26)11-12-27-2/h3-10,17H,11-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t17-/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)=95.7807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -5.16441  SlogP: 3.18342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136587  Sterimol/B1: 2.41301  Sterimol/B2: 4.49281  Sterimol/B3: 5.61696
  Sterimol/B4: 9.5968  Sterimol/L: 17.8406 
 
 Surface and Volume Properties
  Accessible surface: 676.443  Positive charged surface: 384.321  Negative charged surface: 292.121  Volume: 362.25
  Hydrophobic surface: 500.883  Hydrophilic surface: 175.56
 
 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


MMs00896196
CHEMDIV-ZINC02944272