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


COMGENEX-ZINC06690422

 MMsINC code: MMs01185787
Type: Ionized
Formula: C18H18N3O3S-
SMILES:   s1cccc1C(=O)NCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-]
InChI:   InChI=1/C18H19N3O3S/c1-3-11(2)21-14-7-6-12(18(23)24)9-13(14)20-16(21)10-19-17(22)15-5-4-8-25-15/h4-9,11H,3,10H2,1-2H3,(H,19,22)(H,23,24)/p-1/t11-/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)=28.2063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -4.33715  SlogP: 2.7242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134876  Sterimol/B1: 2.35788  Sterimol/B2: 4.09329  Sterimol/B3: 4.38312
  Sterimol/B4: 9.1103  Sterimol/L: 17.2953 
 
 Surface and Volume Properties
  Accessible surface: 593.587  Positive charged surface: 294.539  Negative charged surface: 299.048  Volume: 330.25
  Hydrophobic surface: 399.869  Hydrophilic surface: 193.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01185786
COMGENEX-ZINC06690422