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


IBS-ZINC02239803

 MMsINC code: MMs01812932
Type: Ionized
Formula: C20H20N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C(C
C)C
InChI:   InChI=1/C20H21N3O5S/c1-3-12(2)23-15-10-6-4-8-13(15)18(24)17(20(23)26)19(25)22-14-9-5-7-11-16(14)29(21,27)28/h4-12H,3H2,1-2H3,(H4,21,22,24,25,26,27,28)/p-1/t12-/m0/s1

Download   format file 
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)=57.4996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.462 g/mol  logS: -4.89649  SlogP: 2.7111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101526  Sterimol/B1: 2.69382  Sterimol/B2: 3.07891  Sterimol/B3: 5.689
  Sterimol/B4: 7.99429  Sterimol/L: 16.6235 
 
 Surface and Volume Properties
  Accessible surface: 610.436  Positive charged surface: 331.401  Negative charged surface: 279.035  Volume: 367.125
  Hydrophobic surface: 434.06  Hydrophilic surface: 176.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs01812931
IBS-ZINC02239803