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


CHEMDIV-ZINC06023554

 MMsINC code: MMs00997833
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(oc(C(=O)NCc3ncccc3)c2C)cc1
InChI:   InChI=1/C21H23N3O4S/c1-15-18-13-17(29(26,27)24-11-5-2-6-12-24)8-9-19(18)28-20(15)21(25)23-14-16-7-3-4-10-22-16/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,25)

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)=47.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -4.62012  SlogP: 3.50722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512881  Sterimol/B1: 2.01208  Sterimol/B2: 4.04704  Sterimol/B3: 4.22662
  Sterimol/B4: 7.38683  Sterimol/L: 20.2547 
 
 Surface and Volume Properties
  Accessible surface: 685.284  Positive charged surface: 451.138  Negative charged surface: 228.218  Volume: 377.125
  Hydrophobic surface: 566.888  Hydrophilic surface: 118.396
 
 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.