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


IFLAB-ZINC03912424

 MMsINC code: MMs02006984
Type: Tautomer
Formula: C21H21N3OS
SMILES:   S1Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)CCc2ccccc2)C1
InChI:   InChI=1/C21H21N3OS/c1-15-7-10-17(11-8-15)24-21(18-13-26-14-19(18)23-24)22-20(25)12-9-16-5-3-2-4-6-16/h2-8,10-11H,9,12-14H2,1H3,(H,22,25)

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)=119.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -5.47811  SlogP: 5.03159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056155  Sterimol/B1: 2.17851  Sterimol/B2: 3.30504  Sterimol/B3: 3.74346
  Sterimol/B4: 11.8041  Sterimol/L: 16.1155 
 
 Surface and Volume Properties
  Accessible surface: 650.115  Positive charged surface: 375.935  Negative charged surface: 274.18  Volume: 353.125
  Hydrophobic surface: 548.528  Hydrophilic surface: 101.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02006983
IFLAB-ZINC03912424