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


CHEMBRIDGE-ZINC01110317

 MMsINC code: MMs00661641
Type: Neutral
Formula: C24H24N4O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(OCC)cc
2)cc1
InChI:   InChI=1/C24H24N4O5S/c1-2-33-21-10-5-17(16-20(21)28(31)32)23(29)25-18-6-8-19(9-7-18)26-11-13-27(14-12-26)24(30)22-4-3-15-34-22/h3-10,15-16H,2,11-14H2,1H3,(H,25,29)

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)=217.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.545 g/mol  logS: -6.24009  SlogP: 4.2697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039569  Sterimol/B1: 2.84445  Sterimol/B2: 3.81207  Sterimol/B3: 5.49443
  Sterimol/B4: 6.28506  Sterimol/L: 23.62 
 
 Surface and Volume Properties
  Accessible surface: 758.601  Positive charged surface: 429.539  Negative charged surface: 329.062  Volume: 428.625
  Hydrophobic surface: 572.916  Hydrophilic surface: 185.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.