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


ANALYTICONDISCOVERY-ZINC05415189

 MMsINC code: MMs00037190
Type: Neutral
Formula: C20H31N3O5S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCCNC(=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C20H31N3O5S/c1-4-16-14-23(29(26,27)19-7-5-18(28-3)6-8-19)12-9-17(16)13-20(25)22-11-10-21-15(2)24/h5-8,16-17H,4,9-14H2,1-3H3,(H,21,24)(H,22,25)/t16-,17-/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)=72.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.55 g/mol  logS: -2.92894  SlogP: 1.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08847  Sterimol/B1: 2.51027  Sterimol/B2: 5.02718  Sterimol/B3: 6.7258
  Sterimol/B4: 6.78151  Sterimol/L: 19.8092 
 
 Surface and Volume Properties
  Accessible surface: 685.499  Positive charged surface: 481.21  Negative charged surface: 204.29  Volume: 396.5
  Hydrophobic surface: 504.01  Hydrophilic surface: 181.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.