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


PUBCHEM-ZINC04257449

MMsINC code: MMs03107735

Type: Neutral
Formula: C22H23N5O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)-c1nc(NCCc2c3cc(OC)ccc3[nH]c2)ccn1)C
InChI:   InChI=1/C22H23N5O3S/c1-30-18-6-7-20-19(13-18)16(14-25-20)8-10-23-21-9-11-24-22(26-21)15-4-3-5-17(12-15)27-31(2,28)29/h3-7,9,11-14,25,27H,8,10H2,1-2H3,(H,23,24,26)

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)=65.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.524 g/mol  logS: -5.08875  SlogP: 3.65957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447237  Sterimol/B1: 2.49856  Sterimol/B2: 3.96228  Sterimol/B3: 5.40235
  Sterimol/B4: 9.04263  Sterimol/L: 21.3944 
 
 Surface and Volume Properties
  Accessible surface: 736.363  Positive charged surface: 473.472  Negative charged surface: 253.033  Volume: 401
  Hydrophobic surface: 536.81  Hydrophilic surface: 199.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.