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


COMGENEX-ZINC04925395

 MMsINC code: MMs01169791
Type: Tautomer
Formula: C20H26N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CNCCCOC)c1ccc(OC)cc1
InChI:   InChI=1/C20H26N2O3S/c1-24-12-3-10-21-14-19(23)22-11-8-18-17(9-13-26-18)20(22)15-4-6-16(25-2)7-5-15/h4-7,9,13,20-21H,3,8,10-12,14H2,1-2H3/t20-/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)=117.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -3.34519  SlogP: 2.95237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740944  Sterimol/B1: 3.78915  Sterimol/B2: 4.56814  Sterimol/B3: 6.55502
  Sterimol/B4: 7.03155  Sterimol/L: 18.3259 
 
 Surface and Volume Properties
  Accessible surface: 665.087  Positive charged surface: 504.839  Negative charged surface: 160.248  Volume: 366
  Hydrophobic surface: 617.021  Hydrophilic surface: 48.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01169790
COMGENEX-ZINC04925395