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


ENAMINE-ZINC03216778

 MMsINC code: MMs01310595
Type: Neutral
Formula: C25H22N3O5S+
SMILES:   S(=O)(=O)(NC1=C([n+]2cc(cc(c2)C)C)C(=O)c2c(cccc2)C1=O)c1ccc(
NC(=O)C)cc1
InChI:   InChI=1/C25H21N3O5S/c1-15-12-16(2)14-28(13-15)23-22(24(30)20-6-4-5-7-21(20)25(23)31)27-34(32,33)19-10-8-18(9-11-19)26-17(3)29/h4-14H,1-3H3,(H-,26,27,29,31)/p+1

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)=206.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.533 g/mol  logS: -5.34899  SlogP: 2.77564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201492  Sterimol/B1: 3.60143  Sterimol/B2: 3.73752  Sterimol/B3: 6.70185
  Sterimol/B4: 9.1915  Sterimol/L: 17.311 
 
 Surface and Volume Properties
  Accessible surface: 721.939  Positive charged surface: 408.004  Negative charged surface: 313.935  Volume: 420.75
  Hydrophobic surface: 551.572  Hydrophilic surface: 170.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.