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


CHEMDIV-ZINC03627398

 MMsINC code: MMs00912041
Type: Neutral
Formula: C26H25ClN4O4S2
SMILES:   Clc1ccc(OCc2sc(nn2)NC(=O)CC(CN(S(=O)(=O)c2ccccc2)C)c2ccccc2)
cc1
InChI:   InChI=1/C26H25ClN4O4S2/c1-31(37(33,34)23-10-6-3-7-11-23)17-20(19-8-4-2-5-9-19)16-24(32)28-26-30-29-25(36-26)18-35-22-14-12-21(27)13-15-22/h2-15,20H,16-18H2,1H3,(H,28,30,32)/t20-/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)=109.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.095 g/mol  logS: -7.20332  SlogP: 5.47  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343198  Sterimol/B1: 3.92757  Sterimol/B2: 4.56505  Sterimol/B3: 5.47054
  Sterimol/B4: 7.37678  Sterimol/L: 26.0945 
 
 Surface and Volume Properties
  Accessible surface: 846.725  Positive charged surface: 427.756  Negative charged surface: 418.968  Volume: 487.625
  Hydrophobic surface: 705.429  Hydrophilic surface: 141.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.