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


COMGENEX-ZINC04375233

 MMsINC code: MMs01133818
Type: Neutral
Formula: C21H24N2O2S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1ccccc1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C21H24N2O2S/c1-14(2)20(25)23-18(13-26-21(23)16-7-5-4-6-8-16)19(24)22-17-11-9-15(3)10-12-17/h4-12,14,18,21H,13H2,1-3H3,(H,22,24)/t18-,21+/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)=108.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.32772  SlogP: 4.32782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238792  Sterimol/B1: 3.72123  Sterimol/B2: 6.00432  Sterimol/B3: 6.02244
  Sterimol/B4: 6.47289  Sterimol/L: 14.367 
 
 Surface and Volume Properties
  Accessible surface: 621.696  Positive charged surface: 373.471  Negative charged surface: 248.225  Volume: 360.875
  Hydrophobic surface: 513.495  Hydrophilic surface: 108.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.