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


ENAMINE-ZINC03294509

 MMsINC code: MMs01355101
Type: Neutral
Formula: C21H21ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(O)CC2C(OCC(=O)N2CCc3c2cccc3)=O)cc1
InChI:   InChI=1/C21H21ClN2O6S/c22-15-5-7-17(8-6-15)31(28,29)24-12-16(25)11-19(24)21(27)30-13-20(26)23-10-9-14-3-1-2-4-18(14)23/h1-8,16,19,25H,9-13H2/t16-,19-/m1/s1

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)=115.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.926 g/mol  logS: -4.66328  SlogP: 1.59637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101436  Sterimol/B1: 2.44301  Sterimol/B2: 3.3505  Sterimol/B3: 6.53926
  Sterimol/B4: 7.68115  Sterimol/L: 19.2255 
 
 Surface and Volume Properties
  Accessible surface: 709.182  Positive charged surface: 388.081  Negative charged surface: 321.101  Volume: 393.125
  Hydrophobic surface: 549.511  Hydrophilic surface: 159.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.