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


IFLAB-ZINC04305651

 MMsINC code: MMs02038539
Type: Neutral
Formula: C19H23N3O3S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCCOC
InChI:   InChI=1/C19H23N3O3S/c1-25-11-9-20-18(23)19(24)21-13-16(17-7-4-12-26-17)22-10-8-14-5-2-3-6-15(14)22/h2-7,12,16H,8-11,13H2,1H3,(H,20,23)(H,21,24)/t16-/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)=149.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -3.55851  SlogP: 1.82617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666098  Sterimol/B1: 2.68493  Sterimol/B2: 4.63682  Sterimol/B3: 6.59505
  Sterimol/B4: 6.80377  Sterimol/L: 17.1206 
 
 Surface and Volume Properties
  Accessible surface: 645.961  Positive charged surface: 435.661  Negative charged surface: 210.301  Volume: 353
  Hydrophobic surface: 553.871  Hydrophilic surface: 92.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.