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


CHEMDIV-ZINC03049067

 MMsINC code: MMs00908266
Type: Neutral
Formula: C23H25N3O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(NC(=O)C=C2C(=O)NCc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C23H25N3O5S/c1-2-31-17-7-5-16(6-8-17)15-24-23(28)20-14-22(27)25-21-10-9-18(13-19(20)21)32(29,30)26-11-3-4-12-26/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,24,28)(H,25,27)

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)=64.2319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.535 g/mol  logS: -5.00878  SlogP: 2.7881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436021  Sterimol/B1: 3.35824  Sterimol/B2: 4.80265  Sterimol/B3: 4.88863
  Sterimol/B4: 6.8627  Sterimol/L: 21.2198 
 
 Surface and Volume Properties
  Accessible surface: 741.296  Positive charged surface: 463.613  Negative charged surface: 277.683  Volume: 413.625
  Hydrophobic surface: 541.65  Hydrophilic surface: 199.646
 
 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.