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


IFLAB-ZINC04200611

 MMsINC code: MMs02028152
Type: Neutral
Formula: C23H21NO3S
SMILES:   s1c2c(CCC2)c(C(OC)=O)c1NC(=O)c1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C23H21NO3S/c1-27-23(26)20-18-8-5-9-19(18)28-22(20)24-21(25)17-12-10-16(11-13-17)14-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,24,25)

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)=124.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -6.39158  SlogP: 4.86641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534021  Sterimol/B1: 2.08282  Sterimol/B2: 3.74241  Sterimol/B3: 4.47889
  Sterimol/B4: 8.60466  Sterimol/L: 18.8824 
 
 Surface and Volume Properties
  Accessible surface: 675.851  Positive charged surface: 423.526  Negative charged surface: 252.325  Volume: 374.625
  Hydrophobic surface: 608.81  Hydrophilic surface: 67.041
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.