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


CHEMBLOCK-ZINC04626016

 MMsINC code: MMs00565897
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1[nH]c(Cc2ccc(O)cc2)c(n1)C
InChI:   InChI=1/C21H23N3O2S/c1-14(17-6-4-3-5-7-17)22-20(26)13-27-21-23-15(2)19(24-21)12-16-8-10-18(25)11-9-16/h3-11,14,25H,12-13H2,1-2H3,(H,22,26)(H,23,24)/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)=68.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.78721  SlogP: 4.07949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532652  Sterimol/B1: 2.25143  Sterimol/B2: 3.85796  Sterimol/B3: 4.69534
  Sterimol/B4: 6.99179  Sterimol/L: 20.8379 
 
 Surface and Volume Properties
  Accessible surface: 685.847  Positive charged surface: 415.13  Negative charged surface: 270.716  Volume: 369.625
  Hydrophobic surface: 504.523  Hydrophilic surface: 181.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.