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


ENAMINE-ZINC06888559

 MMsINC code: MMs01711764
Type: Neutral
Formula: C22H21N3OS
SMILES:   s1c2cc(NC(=O)c3cc4c5CC(CCc5[nH]c4cc3)C)ccc2nc1C
InChI:   InChI=1/C22H21N3OS/c1-12-3-6-18-16(9-12)17-10-14(4-7-19(17)25-18)22(26)24-15-5-8-20-21(11-15)27-13(2)23-20/h4-5,7-8,10-12,25H,3,6,9H2,1-2H3,(H,24,26)/t12-/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)=81.3825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -5.9262  SlogP: 5.46306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131246  Sterimol/B1: 2.83063  Sterimol/B2: 2.96438  Sterimol/B3: 3.16257
  Sterimol/B4: 7.80762  Sterimol/L: 19.9711 
 
 Surface and Volume Properties
  Accessible surface: 651.68  Positive charged surface: 404.83  Negative charged surface: 240.895  Volume: 358.75
  Hydrophobic surface: 544.316  Hydrophilic surface: 107.364
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.