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


ENAMINE-ZINC00711315

 MMsINC code: MMs01235303
Type: Neutral
Formula: C23H21ClN2O3S
SMILES:   Clc1ccc(NC(=O)C2N(S(=O)(=O)c3ccc(cc3)C)Cc3c(C2)cccc3)cc1
InChI:   InChI=1/C23H21ClN2O3S/c1-16-6-12-21(13-7-16)30(28,29)26-15-18-5-3-2-4-17(18)14-22(26)23(27)25-20-10-8-19(24)9-11-20/h2-13,22H,14-15H2,1H3,(H,25,27)/t22-/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)=114.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.951 g/mol  logS: -6.45485  SlogP: 4.66909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177739  Sterimol/B1: 2.34967  Sterimol/B2: 3.77439  Sterimol/B3: 5.89807
  Sterimol/B4: 9.79401  Sterimol/L: 17.2651 
 
 Surface and Volume Properties
  Accessible surface: 670.451  Positive charged surface: 347.035  Negative charged surface: 323.416  Volume: 391.625
  Hydrophobic surface: 603.046  Hydrophilic surface: 67.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.