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


IBS-ZINC02149183

 MMsINC code: MMs01795575
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(CC(NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(O)=O)C
InChI:   InChI=1/C20H22N2O4S/c1-27-13-17(20(25)26)21-18(23)12-16(14-8-4-2-5-9-14)22-19(24)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t16-,17-/m1/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)=74.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.34112  SlogP: 2.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190648  Sterimol/B1: 2.42334  Sterimol/B2: 6.30567  Sterimol/B3: 7.47283
  Sterimol/B4: 7.5667  Sterimol/L: 14.4277 
 
 Surface and Volume Properties
  Accessible surface: 679.868  Positive charged surface: 381.157  Negative charged surface: 298.711  Volume: 366.375
  Hydrophobic surface: 508.349  Hydrophilic surface: 171.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01795576
IBS-ZINC02149183