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


PUBCHEM-ZINC04924085

 MMsINC code: MMs03183985
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2cc(n(c2cc1)C)C(OC(C(=O)NCCc1ccccc1)c1ncccc1)=O
InChI:   InChI=1/C23H21N3O3S/c1-26-18-11-14-30-20(18)15-19(26)23(28)29-21(17-9-5-6-12-24-17)22(27)25-13-10-16-7-3-2-4-8-16/h2-9,11-12,14-15,21H,10,13H2,1H3,(H,25,27)/t21-/m0/s1

Download   format file 
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)=85.1548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -4.39061  SlogP: 4.34647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758765  Sterimol/B1: 2.9398  Sterimol/B2: 3.30695  Sterimol/B3: 5.06098
  Sterimol/B4: 8.53559  Sterimol/L: 20.1742 
 
 Surface and Volume Properties
  Accessible surface: 721.565  Positive charged surface: 415.213  Negative charged surface: 306.352  Volume: 395.25
  Hydrophobic surface: 648.872  Hydrophilic surface: 72.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.