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


PHARMEK-ZINC01322680

 MMsINC code: MMs02621340
Type: Ionized
Formula: C22H31N2O2S+
SMILES:   S(=O)(=O)(CC[NH+]1CCCCC1c1cccnc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H30N2O2S/c1-22(2,3)19-9-11-20(12-10-19)27(25,26)16-15-24-14-5-4-8-21(24)18-7-6-13-23-17-18/h6-7,9-13,17,21H,4-5,8,14-16H2,1-3H3/p+1/t21-/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)=62.6238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.568 g/mol  logS: -4.68256  SlogP: 3.0584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715037  Sterimol/B1: 3.87899  Sterimol/B2: 4.86313  Sterimol/B3: 5.16005
  Sterimol/B4: 6.87114  Sterimol/L: 17.2802 
 
 Surface and Volume Properties
  Accessible surface: 674.642  Positive charged surface: 462.581  Negative charged surface: 212.061  Volume: 393.75
  Hydrophobic surface: 547.458  Hydrophilic surface: 127.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02621339
PHARMEK-ZINC01322680