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


PUBCHEM-ZINC02738773

 MMsINC code: MMs02914083
Type: Neutral
Formula: C23H18ClN3O3S
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(C(=O)Nc2ccc(S(=O)(=O)N)cc2)c1C
InChI:   InChI=1/C23H18ClN3O3S/c1-14-21(23(28)26-17-10-12-18(13-11-17)31(25,29)30)19-4-2-3-5-20(19)27-22(14)15-6-8-16(24)9-7-15/h2-13H,1H3,(H,26,28)(H2,25,29,30)

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)=98.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.934 g/mol  logS: -7.45996  SlogP: 4.76332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363321  Sterimol/B1: 3.14056  Sterimol/B2: 3.78312  Sterimol/B3: 4.15581
  Sterimol/B4: 8.91833  Sterimol/L: 19.9137 
 
 Surface and Volume Properties
  Accessible surface: 695.101  Positive charged surface: 315.37  Negative charged surface: 372.276  Volume: 392.5
  Hydrophobic surface: 512.778  Hydrophilic surface: 182.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02914084
PUBCHEM-ZINC02738773