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


CHEMDIV-ZINC06935340

 MMsINC code: MMs01064478
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc2CC(N(c2cc1)C(=O)C1CCC1)C
InChI:   InChI=1/C21H24N2O4S/c1-14-12-16-13-17(10-11-19(16)23(14)21(24)15-6-5-7-15)28(25,26)22-18-8-3-4-9-20(18)27-2/h3-4,8-11,13-15,22H,5-7,12H2,1-2H3/t14-/m0/s1

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)=111.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.52836  SlogP: 3.57367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241242  Sterimol/B1: 2.9713  Sterimol/B2: 3.01128  Sterimol/B3: 7.03163
  Sterimol/B4: 7.78393  Sterimol/L: 13.8459 
 
 Surface and Volume Properties
  Accessible surface: 635.633  Positive charged surface: 310.061  Negative charged surface: 182.435  Volume: 367.625
  Hydrophobic surface: 511.421  Hydrophilic surface: 124.212
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.