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


CHEMDIV-ZINC02938983

 MMsINC code: MMs00894337
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)NCc1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H28N2O3S/c1-5-17(4)20(21(24)22-14-18-10-6-15(2)7-11-18)23-27(25,26)19-12-8-16(3)9-13-19/h6-13,17,20,23H,5,14H2,1-4H3,(H,22,24)/t17-,20-/m1/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)=69.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -5.35714  SlogP: 3.57924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106161  Sterimol/B1: 2.51283  Sterimol/B2: 3.93298  Sterimol/B3: 5.31858
  Sterimol/B4: 8.727  Sterimol/L: 17.5401 
 
 Surface and Volume Properties
  Accessible surface: 655.248  Positive charged surface: 386.286  Negative charged surface: 268.962  Volume: 381.5
  Hydrophobic surface: 527.583  Hydrophilic surface: 127.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.