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


ENAMINE-ZINC03571978

 MMsINC code: MMs01514198
Type: Neutral
Formula: C20H24Cl2N3O3S+
SMILES:   Clc1cc(Cl)ccc1NC(=O)C([NH+]1CCN(S(=O)(=O)c2ccc(cc2)C)CC1)C
InChI:   InChI=1/C20H23Cl2N3O3S/c1-14-3-6-17(7-4-14)29(27,28)25-11-9-24(10-12-25)15(2)20(26)23-19-8-5-16(21)13-18(19)22/h3-8,13,15H,9-12H2,1-2H3,(H,23,26)/p+1/t15-/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)=89.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.402 g/mol  logS: -5.58692  SlogP: 2.21822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911375  Sterimol/B1: 1.969  Sterimol/B2: 3.67011  Sterimol/B3: 4.40689
  Sterimol/B4: 8.72716  Sterimol/L: 17.9302 
 
 Surface and Volume Properties
  Accessible surface: 668.452  Positive charged surface: 348.224  Negative charged surface: 320.228  Volume: 404.75
  Hydrophobic surface: 555.895  Hydrophilic surface: 112.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules


MMs01514199
ENAMINE-ZINC03571978