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


ENAMINE-ZINC03229828

 MMsINC code: MMs01318426
Type: Neutral
Formula: C21H19ClN4O3S2
SMILES:   Clc1ccc(cc1)-c1nc(sc1)C=1C(=O)CN(CCc2ccc(S(=O)(=O)N)cc2)C=1N
InChI:   InChI=1/C21H19ClN4O3S2/c22-15-5-3-14(4-6-15)17-12-30-21(25-17)19-18(27)11-26(20(19)23)10-9-13-1-7-16(8-2-13)31(24,28)29/h1-8,12H,9-11,23H2,(H2,24,28,29)

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)=68.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.993 g/mol  logS: -5.9517  SlogP: 2.86557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.013951  Sterimol/B1: 2.97646  Sterimol/B2: 3.04414  Sterimol/B3: 3.17913
  Sterimol/B4: 5.72029  Sterimol/L: 24.1785 
 
 Surface and Volume Properties
  Accessible surface: 714.529  Positive charged surface: 349.285  Negative charged surface: 365.243  Volume: 401.5
  Hydrophobic surface: 480.603  Hydrophilic surface: 233.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01318427
ENAMINE-ZINC03229828