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


COMGENEX-ZINC04735365

 MMsINC code: MMs01156583
Type: Ionized
Formula: C22H24NO4S-
SMILES:   S1CC(N(C(=O)c2ccc(OC)cc2)C1c1ccc(cc1)C(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C22H25NO4S/c1-22(2,3)16-9-5-15(6-10-16)20-23(18(13-28-20)21(25)26)19(24)14-7-11-17(27-4)12-8-14/h5-12,18,20H,13H2,1-4H3,(H,25,26)/p-1/t18-,20+/m0/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)=99.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -6.54062  SlogP: 3.0945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172323  Sterimol/B1: 3.27506  Sterimol/B2: 4.88655  Sterimol/B3: 5.11228
  Sterimol/B4: 7.64672  Sterimol/L: 13.7837 
 
 Surface and Volume Properties
  Accessible surface: 613.704  Positive charged surface: 376.046  Negative charged surface: 237.658  Volume: 381.125
  Hydrophobic surface: 421.848  Hydrophilic surface: 191.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01156582
COMGENEX-ZINC04735365