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


COMGENEX-ZINC06711400

 MMsINC code: MMs01191386
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S1C(C)C(=O)N(CC(=O)NCc2cccnc2)C1c1ccc(OC)cc1
InChI:   InChI=1/C19H21N3O3S/c1-13-18(24)22(12-17(23)21-11-14-4-3-9-20-10-14)19(26-13)15-5-7-16(25-2)8-6-15/h3-10,13,19H,11-12H2,1-2H3,(H,21,23)/t13-,19-/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)=74.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -3.50639  SlogP: 2.731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080404  Sterimol/B1: 1.99701  Sterimol/B2: 3.45704  Sterimol/B3: 4.23119
  Sterimol/B4: 10.2276  Sterimol/L: 17.406 
 
 Surface and Volume Properties
  Accessible surface: 643.844  Positive charged surface: 432.023  Negative charged surface: 211.821  Volume: 351.125
  Hydrophobic surface: 485.8  Hydrophilic surface: 158.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.