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


CHEMDIV-ZINC02503029

 MMsINC code: MMs00882864
Type: Neutral
Formula: C21H21ClN4O4S
SMILES:   Clc1ccc(OC(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)(C)C)cc1
InChI:   InChI=1/C21H21ClN4O4S/c1-14-12-13-23-20(24-14)26-31(28,29)18-10-6-16(7-11-18)25-19(27)21(2,3)30-17-8-4-15(22)5-9-17/h4-13H,1-3H3,(H,25,27)(H,23,24,26)

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)=96.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.942 g/mol  logS: -6.30023  SlogP: 4.03532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704164  Sterimol/B1: 2.62783  Sterimol/B2: 3.57679  Sterimol/B3: 5.24847
  Sterimol/B4: 7.35275  Sterimol/L: 19.3734 
 
 Surface and Volume Properties
  Accessible surface: 714.198  Positive charged surface: 380.422  Negative charged surface: 333.777  Volume: 396.375
  Hydrophobic surface: 551.496  Hydrophilic surface: 162.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.