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


CHEMDIV-ZINC04574609

MMsINC code: MMs00938247

Type: Ionized
Formula: C20H18N3O5S-
SMILES:   S1C(N(CC(=O)N)c2ccc(cc2)C)C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O
InChI:   InChI=1/C20H19N3O5S/c1-12-5-7-15(8-6-12)22(11-16(21)24)18-17(25)23(20(28)29-18)10-13-3-2-4-14(9-13)19(26)27/h2-9,18H,10-11H2,1H3,(H2,21,24)(H,26,27)/p-1/t18-/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)=63.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -5.59382  SlogP: 1.13832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189898  Sterimol/B1: 4.1  Sterimol/B2: 4.26641  Sterimol/B3: 4.63583
  Sterimol/B4: 7.34555  Sterimol/L: 15.1029 
 
 Surface and Volume Properties
  Accessible surface: 631.157  Positive charged surface: 313.779  Negative charged surface: 317.378  Volume: 366.125
  Hydrophobic surface: 353.922  Hydrophilic surface: 277.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00938246
CHEMDIV-ZINC04574609