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


KEYORGANICS-ZINC04054159

 MMsINC code: MMs02120127
Type: Neutral
Formula: C20H21N3OS
SMILES:   s1ccnc1NC(=O)C(Nc1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C20H21N3OS/c1-14(2)15-8-10-17(11-9-15)22-18(16-6-4-3-5-7-16)19(24)23-20-21-12-13-25-20/h3-14,18,22H,1-2H3,(H,21,23,24)/t18-/m1/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)=100.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -5.9214  SlogP: 5.1539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950974  Sterimol/B1: 2.35155  Sterimol/B2: 2.90242  Sterimol/B3: 5.34972
  Sterimol/B4: 8.14207  Sterimol/L: 17.7039 
 
 Surface and Volume Properties
  Accessible surface: 628.531  Positive charged surface: 372.594  Negative charged surface: 255.937  Volume: 345.75
  Hydrophobic surface: 517.783  Hydrophilic surface: 110.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.