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


PUBCHEM-ZINC06090140

 MMsINC code: MMs03536107
Type: Neutral
Formula: C29H24ClN3O2S
SMILES:   Clc1cc(NC(=O)C(Sc2nc(cc(-c3ccccc3)c2C#N)-c2ccc(OCC)cc2)C)ccc
1
InChI:   InChI=1/C29H24ClN3O2S/c1-3-35-24-14-12-21(13-15-24)27-17-25(20-8-5-4-6-9-20)26(18-31)29(33-27)36-19(2)28(34)32-23-11-7-10-22(30)16-23/h4-17,19H,3H2,1-2H3,(H,32,34)/t19-/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)=135.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.049 g/mol  logS: -10.0674  SlogP: 7.45868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424502  Sterimol/B1: 1.969  Sterimol/B2: 3.86221  Sterimol/B3: 4.79585
  Sterimol/B4: 14.9788  Sterimol/L: 18.7748 
 
 Surface and Volume Properties
  Accessible surface: 834.16  Positive charged surface: 419.279  Negative charged surface: 404.577  Volume: 480.5
  Hydrophobic surface: 661.692  Hydrophilic surface: 172.468
 
 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.