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


CHEMSTAR-ZINC04048150

 MMsINC code: MMs01090487
Type: Neutral
Formula: C26H22ClN3O5S
SMILES:   ClC1C2C(CC1Sc1ccccc1[N+](=O)[O-])C(Nc1c2cc(cc1)C(=O)C)c1cccc
c1[N+](=O)[O-]
InChI:   InChI=1/C26H22ClN3O5S/c1-14(31)15-10-11-19-17(12-15)24-18(26(28-19)16-6-2-3-7-20(16)29(32)33)13-23(25(24)27)36-22-9-5-4-8-21(22)30(34)35/h2-12,18,23-26,28H,13H2,1H3/t18-,23+,24-,25+,26+/m1/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)=297.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.997 g/mol  logS: -8.90836  SlogP: 7.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156986  Sterimol/B1: 2.04388  Sterimol/B2: 3.56171  Sterimol/B3: 5.00608
  Sterimol/B4: 11.341  Sterimol/L: 16.4842 
 
 Surface and Volume Properties
  Accessible surface: 698.556  Positive charged surface: 339.784  Negative charged surface: 358.772  Volume: 438.125
  Hydrophobic surface: 482.891  Hydrophilic surface: 215.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.