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


CHEMDIV-ZINC02959219

 MMsINC code: MMs00898456
Type: Neutral
Formula: C22H22Cl2N4O3S2
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)N1CCN(CC1)c1cc(Cl)
ccc1
InChI:   InChI=1/C22H22Cl2N4O3S2/c23-15-2-1-3-16(11-15)27-6-8-28(9-7-27)21(29)14-4-5-17(24)18(10-14)25-22-26-19-12-33(30,31)13-20(19)32-22/h1-5,10-11,19-20H,6-9,12-13H2,(H,25,26)/t19-,20+/m1/s1

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)=185.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.481 g/mol  logS: -6.51774  SlogP: 3.6361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111745  Sterimol/B1: 2.65453  Sterimol/B2: 4.45916  Sterimol/B3: 6.46527
  Sterimol/B4: 8.15318  Sterimol/L: 16.8542 
 
 Surface and Volume Properties
  Accessible surface: 747.449  Positive charged surface: 375.764  Negative charged surface: 371.685  Volume: 433.125
  Hydrophobic surface: 570.758  Hydrophilic surface: 176.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.