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


PUBCHEM-ZINC02867415

 MMsINC code: MMs02947016
Type: Neutral
Formula: C28H28ClN3O4S
SMILES:   Clc1ccc(N2C(=O)c3c4CC(OCc4sc3N(CC(=O)NC(Cc3ccccc3)C)C2=O)(C)
C)cc1
InChI:   InChI=1/C28H28ClN3O4S/c1-17(13-18-7-5-4-6-8-18)30-23(33)15-31-26-24(21-14-28(2,3)36-16-22(21)37-26)25(34)32(27(31)35)20-11-9-19(29)10-12-20/h4-12,17H,13-16H2,1-3H3,(H,30,33)/t17-/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)=131.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.068 g/mol  logS: -7.68564  SlogP: 5.85334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804708  Sterimol/B1: 2.14994  Sterimol/B2: 3.09871  Sterimol/B3: 4.7563
  Sterimol/B4: 13.6878  Sterimol/L: 18.4041 
 
 Surface and Volume Properties
  Accessible surface: 821.996  Positive charged surface: 461.756  Negative charged surface: 360.241  Volume: 489.875
  Hydrophobic surface: 667.213  Hydrophilic surface: 154.783
 
 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.