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


PUBCHEM-ZINC02844372

 MMsINC code: MMs02936187
Type: Neutral
Formula: C23H23N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1cc([N+](=O)[O-])ccc1)c1ccc
(cc1)C
InChI:   InChI=1/C23H23N3O5S/c1-17-11-13-22(14-12-17)32(30,31)25(20-9-6-10-21(15-20)26(28)29)16-23(27)24-18(2)19-7-4-3-5-8-19/h3-15,18H,16H2,1-2H3,(H,24,27)/t18-/m0/s1

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)=118.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.519 g/mol  logS: -6.65413  SlogP: 4.07142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668492  Sterimol/B1: 2.15428  Sterimol/B2: 2.84821  Sterimol/B3: 5.33297
  Sterimol/B4: 11.4124  Sterimol/L: 17.4354 
 
 Surface and Volume Properties
  Accessible surface: 703.398  Positive charged surface: 342.874  Negative charged surface: 360.523  Volume: 410
  Hydrophobic surface: 537.581  Hydrophilic surface: 165.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.