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


ENAMINE-ZINC03286282

 MMsINC code: MMs01350675
Type: Neutral
Formula: C21H19N3O9S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)Nc1cc([N+](=O)[O-])cc
c1OC)=O
InChI:   InChI=1/C21H19N3O9S/c1-31-19-9-6-15(24(27)28)11-18(19)23-20(25)13-33-21(26)14-4-7-17(8-5-14)34(29,30)22-12-16-3-2-10-32-16/h2-11,22H,12-13H2,1H3,(H,23,25)

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)=99.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.461 g/mol  logS: -5.9611  SlogP: 2.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332807  Sterimol/B1: 3.8747  Sterimol/B2: 4.0361  Sterimol/B3: 5.12253
  Sterimol/B4: 7.96576  Sterimol/L: 21.8256 
 
 Surface and Volume Properties
  Accessible surface: 768.67  Positive charged surface: 395.599  Negative charged surface: 373.071  Volume: 408.375
  Hydrophobic surface: 500.057  Hydrophilic surface: 268.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.