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


PUBCHEM-ZINC00654994

 MMsINC code: MMs02721330
Type: Neutral
Formula: C25H25ClN2O3S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)N2CCc3c(C2)cccc3)c(cc1)C
InChI:   InChI=1/C25H25ClN2O3S/c1-18-7-11-23(12-8-18)32(30,31)28(24-15-22(26)10-9-19(24)2)17-25(29)27-14-13-20-5-3-4-6-21(20)16-27/h3-12,15H,13-14,16-17H2,1-2H3

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)=111.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.005 g/mol  logS: -6.50933  SlogP: 5.00341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129465  Sterimol/B1: 2.45232  Sterimol/B2: 3.89096  Sterimol/B3: 5.22295
  Sterimol/B4: 10.3622  Sterimol/L: 17.5629 
 
 Surface and Volume Properties
  Accessible surface: 708.478  Positive charged surface: 388.376  Negative charged surface: 320.101  Volume: 428.125
  Hydrophobic surface: 641.718  Hydrophilic surface: 66.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.