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


PUBCHEM-ZINC00963918

 MMsINC code: MMs02745563
Type: Neutral
Formula: C29H36ClN3O3S
SMILES:   Clc1ccccc1Cn1cccc1CN(C(=O)CN(S(=O)(=O)c1ccc(cc1)C)CC)C1CCCCC
1
InChI:   InChI=1/C29H36ClN3O3S/c1-3-32(37(35,36)27-17-15-23(2)16-18-27)22-29(34)33(25-11-5-4-6-12-25)21-26-13-9-19-31(26)20-24-10-7-8-14-28(24)30/h7-10,13-19,25H,3-6,11-12,20-22H2,1-2H3

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)=98.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.144 g/mol  logS: -6.39753  SlogP: 6.40312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107679  Sterimol/B1: 2.56517  Sterimol/B2: 5.45182  Sterimol/B3: 7.01968
  Sterimol/B4: 7.12273  Sterimol/L: 20.043 
 
 Surface and Volume Properties
  Accessible surface: 800.525  Positive charged surface: 458.577  Negative charged surface: 341.948  Volume: 522.125
  Hydrophobic surface: 700.748  Hydrophilic surface: 99.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.