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


COMGENEX-ZINC06774748

 MMsINC code: MMs01206844
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCn2c(ccc2)C1c1ccccc1OC)C1CC1)C
InChI:   InChI=1/C20H25N3O4S/c1-27-18-8-4-3-6-16(18)20-17-7-5-11-21(17)12-13-22(20)19(24)14-23(15-9-10-15)28(2,25)26/h3-8,11,15,20H,9-10,12-14H2,1-2H3/t20-/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)=92.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -2.31871  SlogP: 2.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171669  Sterimol/B1: 2.14614  Sterimol/B2: 2.91979  Sterimol/B3: 5.26894
  Sterimol/B4: 9.42385  Sterimol/L: 13.6635 
 
 Surface and Volume Properties
  Accessible surface: 598.188  Positive charged surface: 379.113  Negative charged surface: 219.075  Volume: 375.25
  Hydrophobic surface: 464.412  Hydrophilic surface: 133.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.