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


COMGENEX-ZINC06765353

 MMsINC code: MMs01200829
Type: Tautomer
Formula: C18H23N3O3S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(cc(n1)N(CC)CC)COC
InChI:   InChI=1/C18H23N3O3S/c1-4-21(5-2)16-10-15(11-24-3)19-18(20-16)25-12-13-7-6-8-14(9-13)17(22)23/h6-10H,4-5,11-12H2,1-3H3,(H,22,23)

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)=40.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -4.81039  SlogP: 3.9925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080617  Sterimol/B1: 3.12391  Sterimol/B2: 5.51854  Sterimol/B3: 5.78045
  Sterimol/B4: 7.41453  Sterimol/L: 17.7652 
 
 Surface and Volume Properties
  Accessible surface: 669.442  Positive charged surface: 467.117  Negative charged surface: 202.325  Volume: 348.25
  Hydrophobic surface: 446.492  Hydrophilic surface: 222.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs01200828
COMGENEX-ZINC06765353