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


NCID-ZINC05119242

 MMsINC code: MMs02442756
Type: Neutral
Formula: C34H36N2O4S2
SMILES:   S(=O)(NC(C(=O)NCC(OC(C)(C)C)=O)CSC(c1ccccc1)(c1ccccc1)c1cccc
c1)c1ccccc1
InChI:   InChI=1/C34H36N2O4S2/c1-33(2,3)40-31(37)24-35-32(38)30(36-42(39)29-22-14-7-15-23-29)25-41-34(26-16-8-4-9-17-26,27-18-10-5-11-19-27)28-20-12-6-13-21-28/h4-23,30,36H,24-25H2,1-3H3,(H,35,38)/t30-,42+/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)=223.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 600.804 g/mol  logS: -9.23029  SlogP: 6.1621  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145033  Sterimol/B1: 2.90586  Sterimol/B2: 7.31593  Sterimol/B3: 7.89904
  Sterimol/B4: 8.68763  Sterimol/L: 18.6741 
 
 Surface and Volume Properties
  Accessible surface: 940.966  Positive charged surface: 556.607  Negative charged surface: 384.359  Volume: 575.25
  Hydrophobic surface: 780.313  Hydrophilic surface: 160.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.