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


IBS-ZINC02149177

 MMsINC code: MMs01795572
Type: Ionized
Formula: C20H21N2O4S-
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)/p-1/t16-,17+/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)=65.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -4.60157  SlogP: 1.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123022  Sterimol/B1: 3.92801  Sterimol/B2: 4.07454  Sterimol/B3: 4.89813
  Sterimol/B4: 8.49208  Sterimol/L: 15.2826 
 
 Surface and Volume Properties
  Accessible surface: 665.165  Positive charged surface: 347.744  Negative charged surface: 317.422  Volume: 369.125
  Hydrophobic surface: 503.372  Hydrophilic surface: 161.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01795571
IBS-ZINC02149177