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


ENAMINE-ZINC02664422

 MMsINC code: MMs01284321
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C22H25N3O2S/c1-15-6-4-10-25(14-15)22(27)19(24-21(26)20-9-5-11-28-20)12-16-13-23-18-8-3-2-7-17(16)18/h2-3,5,7-9,11,13,15,19,23H,4,6,10,12,14H2,1H3,(H,24,26)/t15-,19+/m1/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)=68.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.47945  SlogP: 3.82897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950985  Sterimol/B1: 2.68614  Sterimol/B2: 4.50283  Sterimol/B3: 5.79595
  Sterimol/B4: 6.45922  Sterimol/L: 16.5466 
 
 Surface and Volume Properties
  Accessible surface: 644.195  Positive charged surface: 387.154  Negative charged surface: 254.192  Volume: 384.5
  Hydrophobic surface: 525.434  Hydrophilic surface: 118.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.