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


PUBCHEM-ZINC00592853

 MMsINC code: MMs02711161
Type: Neutral
Formula: C25H27ClN4O3S
SMILES:   Clc1cc2c(cc(S(=O)(=O)N3CC(=O)N(CC3)CC3CCN(CC3)c3ccncc3)cc2)c
c1
InChI:   InChI=1/C25H27ClN4O3S/c26-22-3-1-21-16-24(4-2-20(21)15-22)34(32,33)30-14-13-29(25(31)18-30)17-19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,15-16,19H,7-8,11-14,17-18H2

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)=150.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.035 g/mol  logS: -5.21835  SlogP: 3.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425517  Sterimol/B1: 3.16388  Sterimol/B2: 3.54422  Sterimol/B3: 4.67146
  Sterimol/B4: 6.54171  Sterimol/L: 23.5634 
 
 Surface and Volume Properties
  Accessible surface: 752.456  Positive charged surface: 462.918  Negative charged surface: 278.467  Volume: 447.625
  Hydrophobic surface: 643.413  Hydrophilic surface: 109.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.