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


CHEMDIV-ZINC04765660

 MMsINC code: MMs00950859
Type: Neutral
Formula: C26H25N3O3S
SMILES:   S(=O)(=O)(CC(=O)Nc1ccccc1C)c1nc(cn1-c1ccc(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C26H25N3O3S/c1-18-8-12-21(13-9-18)24-16-29(22-14-10-19(2)11-15-22)26(28-24)33(31,32)17-25(30)27-23-7-5-4-6-20(23)3/h4-16H,17H2,1-3H3,(H,27,30)

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)=126.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.57 g/mol  logS: -7.94932  SlogP: 4.87696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635415  Sterimol/B1: 2.52143  Sterimol/B2: 3.86201  Sterimol/B3: 4.86949
  Sterimol/B4: 11.0619  Sterimol/L: 20.6874 
 
 Surface and Volume Properties
  Accessible surface: 764.983  Positive charged surface: 430.075  Negative charged surface: 334.908  Volume: 433.375
  Hydrophobic surface: 670.652  Hydrophilic surface: 94.331
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.