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


CHEMSTAR-ZINC02316175

 MMsINC code: MMs01081012
Type: Neutral
Formula: C21H18N4O5S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)\C=C\c2cc3OCOc3cc2)cc1
InChI:   InChI=1/C21H18N4O5S/c1-14-10-11-22-21(23-14)25-31(27,28)17-6-4-16(5-7-17)24-20(26)9-3-15-2-8-18-19(12-15)30-13-29-18/h2-12H,13H2,1H3,(H,24,26)(H,22,23,25)/b9-3+

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)=47.2313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.464 g/mol  logS: -5.29562  SlogP: 2.96642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366969  Sterimol/B1: 2.31178  Sterimol/B2: 2.48477  Sterimol/B3: 5.55336
  Sterimol/B4: 8.82367  Sterimol/L: 19.9832 
 
 Surface and Volume Properties
  Accessible surface: 698.835  Positive charged surface: 405.93  Negative charged surface: 292.905  Volume: 379.75
  Hydrophobic surface: 491.043  Hydrophilic surface: 207.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.