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


COMGENEX-ZINC06727667

 MMsINC code: MMs01195859
Type: Neutral
Formula: C15H22N2O2S
SMILES:   S1C(CC)C(=O)N(CCNC)C1c1ccccc1OC
InChI:   InChI=1/C15H22N2O2S/c1-4-13-14(18)17(10-9-16-2)15(20-13)11-7-5-6-8-12(11)19-3/h5-8,13,15-16H,4,9-10H2,1-3H3/t13-,15-/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)=54.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -2.79277  SlogP: 2.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306237  Sterimol/B1: 2.16653  Sterimol/B2: 4.38205  Sterimol/B3: 5.48349
  Sterimol/B4: 10.0613  Sterimol/L: 12.6455 
 
 Surface and Volume Properties
  Accessible surface: 549.898  Positive charged surface: 403.044  Negative charged surface: 146.853  Volume: 292.625
  Hydrophobic surface: 439.858  Hydrophilic surface: 110.04
 
 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


MMs01195860
COMGENEX-ZINC06727667