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


ASINEX-ZINC00933170

 MMsINC code: MMs00225743
Type: Neutral
Formula: C25H29ClN2O4S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)NC(CC)C)cc1)CCc1ccccc
1
InChI:   InChI=1/C25H29ClN2O4S2/c1-3-20(2)27-33(29,30)24-13-15-25(16-14-24)34(31,32)28(18-17-21-7-5-4-6-8-21)19-22-9-11-23(26)12-10-22/h4-16,20,27H,3,17-19H2,1-2H3/t20-/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)=47.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.102 g/mol  logS: -6.32417  SlogP: 5.11677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747101  Sterimol/B1: 2.46266  Sterimol/B2: 6.35632  Sterimol/B3: 6.65199
  Sterimol/B4: 8.25287  Sterimol/L: 18.4043 
 
 Surface and Volume Properties
  Accessible surface: 774.741  Positive charged surface: 389.826  Negative charged surface: 384.916  Volume: 472.375
  Hydrophobic surface: 608.654  Hydrophilic surface: 166.087
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.