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


ENAMINE-ZINC06590399

 MMsINC code: MMs01681590
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cccc1C1N(C(=O)CC1C(=O)NCc1ncccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H21N3O2S/c1-15-7-9-17(10-8-15)25-20(26)13-18(21(25)19-6-4-12-28-19)22(27)24-14-16-5-2-3-11-23-16/h2-12,18,21H,13-14H2,1H3,(H,24,27)/t18-,21-/m0/s1

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)=81.1245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -4.15196  SlogP: 4.22402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403723  Sterimol/B1: 3.42907  Sterimol/B2: 4.1831  Sterimol/B3: 4.19556
  Sterimol/B4: 6.8211  Sterimol/L: 19.519 
 
 Surface and Volume Properties
  Accessible surface: 655.944  Positive charged surface: 392.796  Negative charged surface: 263.149  Volume: 371.125
  Hydrophobic surface: 572.366  Hydrophilic surface: 83.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.