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


CHEMDIV-ZINC03021118

 MMsINC code: MMs00902869
Type: Neutral
Formula: C21H21N3O4S2
SMILES:   s1cccc1CNC(=O)c1cccnc1SCC(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C21H21N3O4S2/c1-27-14-7-8-17(18(11-14)28-2)24-19(25)13-30-21-16(6-3-9-22-21)20(26)23-12-15-5-4-10-29-15/h3-11H,12-13H2,1-2H3,(H,23,26)(H,24,25)

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)=117.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.548 g/mol  logS: -5.27729  SlogP: 4.0875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169555  Sterimol/B1: 2.03033  Sterimol/B2: 2.59955  Sterimol/B3: 4.53863
  Sterimol/B4: 10.0543  Sterimol/L: 21.7744 
 
 Surface and Volume Properties
  Accessible surface: 742.73  Positive charged surface: 492.049  Negative charged surface: 250.681  Volume: 398.625
  Hydrophobic surface: 617.078  Hydrophilic surface: 125.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.