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


CHEMDIV-ZINC02549568

 MMsINC code: MMs00883230
Type: Neutral
Formula: C21H16ClN3O3S
SMILES:   Clc1cc(NC(=O)CN2C=Nc3scc(c3C2=O)-c2ccccc2)c(OC)cc1
InChI:   InChI=1/C21H16ClN3O3S/c1-28-17-8-7-14(22)9-16(17)24-18(26)10-25-12-23-20-19(21(25)27)15(11-29-20)13-5-3-2-4-6-13/h2-9,11-12H,10H2,1H3,(H,24,26)

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)=95.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.896 g/mol  logS: -7.15423  SlogP: 4.8314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102835  Sterimol/B1: 3.33322  Sterimol/B2: 5.08773  Sterimol/B3: 5.56206
  Sterimol/B4: 6.32508  Sterimol/L: 16.2981 
 
 Surface and Volume Properties
  Accessible surface: 660.64  Positive charged surface: 359.158  Negative charged surface: 301.482  Volume: 367.375
  Hydrophobic surface: 563.485  Hydrophilic surface: 97.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.