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


CHEMBRIDGE-ZINC01162464

 MMsINC code: MMs00676465
Type: Tautomer
Formula: C19H19N3O5S
SMILES:   s1cccc1/C(/O)=C\1/C(N(CCN(C)C)C(=O)C/1=O)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C19H19N3O5S/c1-20(2)9-10-21-16(12-5-7-13(8-6-12)22(26)27)15(18(24)19(21)25)17(23)14-4-3-11-28-14/h3-8,11,16,23H,9-10H2,1-2H3/b17-15-/t16-/m1/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)=115.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -4.35739  SlogP: 2.7351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152548  Sterimol/B1: 4.05309  Sterimol/B2: 4.30472  Sterimol/B3: 5.2372
  Sterimol/B4: 7.27649  Sterimol/L: 14.4693 
 
 Surface and Volume Properties
  Accessible surface: 586.463  Positive charged surface: 338.251  Negative charged surface: 248.213  Volume: 352.625
  Hydrophobic surface: 382.641  Hydrophilic surface: 203.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00676463
CHEMBRIDGE-ZINC01162464