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


ENAMINE-ZINC03588548

 MMsINC code: MMs01518510
Type: Tautomer
Formula: C23H29Cl2N3O3S
SMILES:   Clc1cc(Cl)ccc1NC(=O)C(N1CCN(S(=O)(=O)c2ccc(cc2)C(C)(C)C)CC1)
C
InChI:   InChI=1/C23H29Cl2N3O3S/c1-16(22(29)26-21-10-7-18(24)15-20(21)25)27-11-13-28(14-12-27)32(30,31)19-8-5-17(6-9-19)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,29)/t16-/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)=139.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.475 g/mol  logS: -7.15697  SlogP: 4.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488747  Sterimol/B1: 2.61836  Sterimol/B2: 4.0041  Sterimol/B3: 4.54469
  Sterimol/B4: 9.24974  Sterimol/L: 20.75 
 
 Surface and Volume Properties
  Accessible surface: 756.188  Positive charged surface: 402.162  Negative charged surface: 354.026  Volume: 446
  Hydrophobic surface: 609.027  Hydrophilic surface: 147.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01518509
ENAMINE-ZINC03588548