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


COMGENEX-ZINC06688271

 MMsINC code: MMs01183176
Type: Ionized
Formula: C16H25N2OS+
SMILES:   S1C(C)C(=O)N(CC[NH2+]C(C)C)C1c1ccc(cc1)C
InChI:   InChI=1/C16H24N2OS/c1-11(2)17-9-10-18-15(19)13(4)20-16(18)14-7-5-12(3)6-8-14/h5-8,11,13,16-17H,9-10H2,1-4H3/p+1/t13-,16-/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)=40.7152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.455 g/mol  logS: -3.64457  SlogP: 2.02482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111578  Sterimol/B1: 2.40957  Sterimol/B2: 3.0765  Sterimol/B3: 4.44436
  Sterimol/B4: 9.58324  Sterimol/L: 15.4302 
 
 Surface and Volume Properties
  Accessible surface: 579.639  Positive charged surface: 387.142  Negative charged surface: 192.497  Volume: 307.875
  Hydrophobic surface: 435.208  Hydrophilic surface: 144.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01183175
COMGENEX-ZINC06688271