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


CHEMSTAR-ZINC02775525

 MMsINC code: MMs01082260
Type: Neutral
Formula: C21H24N2O3S
SMILES:   s1c(ccc1C)C1NC(=O)N(C)C(C)=C1C(OCCCc1ccccc1)=O
InChI:   InChI=1/C21H24N2O3S/c1-14-11-12-17(27-14)19-18(15(2)23(3)21(25)22-19)20(24)26-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,19H,7,10,13H2,1-3H3,(H,22,25)/t19-/m1/s1

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)=55.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -4.56277  SlogP: 4.29809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809411  Sterimol/B1: 2.13344  Sterimol/B2: 2.51544  Sterimol/B3: 4.99912
  Sterimol/B4: 9.32519  Sterimol/L: 17.9028 
 
 Surface and Volume Properties
  Accessible surface: 654.988  Positive charged surface: 411.975  Negative charged surface: 243.012  Volume: 370.5
  Hydrophobic surface: 569.67  Hydrophilic surface: 85.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.