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


IBS-ZINC01133903

MMsINC code: MMs01761583

Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(=O)(=O)(Nc1ccccc1CNc1nc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O2S/c1-15-10-12-18(13-11-15)26(24,25)23-19-8-4-3-7-17(19)14-21-20-9-5-6-16(2)22-20/h3-13,23H,14H2,1-2H3,(H,21,22)

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)=58.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -4.45151  SlogP: 4.37774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193253  Sterimol/B1: 2.33896  Sterimol/B2: 3.13904  Sterimol/B3: 6.63211
  Sterimol/B4: 9.49877  Sterimol/L: 13.8291 
 
 Surface and Volume Properties
  Accessible surface: 603.876  Positive charged surface: 345.96  Negative charged surface: 257.916  Volume: 348.875
  Hydrophobic surface: 507.492  Hydrophilic surface: 96.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.