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


CHEMSTAR-ZINC00987401

 MMsINC code: MMs01076769
Type: Neutral
Formula: C21H29NO2S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C21H29NO2S/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)25(23,24)22-18-10-8-7-9-11-18/h7-16,22H,1-6H3

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)=118.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.534 g/mol  logS: -6.9329  SlogP: 5.8576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339382  Sterimol/B1: 3.62921  Sterimol/B2: 4.40698  Sterimol/B3: 4.92514
  Sterimol/B4: 7.87354  Sterimol/L: 14.278 
 
 Surface and Volume Properties
  Accessible surface: 591.595  Positive charged surface: 375.165  Negative charged surface: 216.431  Volume: 363.75
  Hydrophobic surface: 426.576  Hydrophilic surface: 165.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.