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


COMGENEX-ZINC04382837

 MMsINC code: MMs01136037
Type: Neutral
Formula: C20H27N2O3S+
SMILES:   S(Cc1ccc(cc1)C(OC)=O)c1[nH+]cc(n1CC1CCCCC1)CO
InChI:   InChI=1/C20H26N2O3S/c1-25-19(24)17-9-7-16(8-10-17)14-26-20-21-11-18(13-23)22(20)12-15-5-3-2-4-6-15/h7-11,15,23H,2-6,12-14H2,1H3/p+1

Download   format file 
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)=36.0121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -5.7298  SlogP: 4.2529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488413  Sterimol/B1: 2.94795  Sterimol/B2: 4.3425  Sterimol/B3: 4.55295
  Sterimol/B4: 7.22243  Sterimol/L: 18.2416 
 
 Surface and Volume Properties
  Accessible surface: 662.327  Positive charged surface: 498.516  Negative charged surface: 163.811  Volume: 369.375
  Hydrophobic surface: 479.986  Hydrophilic surface: 182.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01136038
COMGENEX-ZINC04382837