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


CHEMDIV-ZINC05135641

 MMsINC code: MMs00991051
Type: Neutral
Formula: C23H25N3O3S
SMILES:   s1ccc(-n2cccc2)c1C(=O)N1CCC(CC1)C(=O)NCc1cc(OC)ccc1
InChI:   InChI=1/C23H25N3O3S/c1-29-19-6-4-5-17(15-19)16-24-22(27)18-7-12-26(13-8-18)23(28)21-20(9-14-30-21)25-10-2-3-11-25/h2-6,9-11,14-15,18H,7-8,12-13,16H2,1H3,(H,24,27)

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)=88.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -3.69249  SlogP: 3.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442114  Sterimol/B1: 2.86369  Sterimol/B2: 4.43556  Sterimol/B3: 5.14892
  Sterimol/B4: 5.97163  Sterimol/L: 20.5402 
 
 Surface and Volume Properties
  Accessible surface: 707.694  Positive charged surface: 442.19  Negative charged surface: 265.504  Volume: 401.625
  Hydrophobic surface: 604.069  Hydrophilic surface: 103.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.