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


ENAMINE-ZINC03521168

 MMsINC code: MMs01489054
Type: Neutral
Formula: C22H25N3O6S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OC(C(=O)NC(=O)NCC)C)=
O
InChI:   InChI=1/C22H25N3O6S/c1-4-23-22(28)24-20(26)15(3)31-21(27)17-9-7-10-18(13-17)32(29,30)25-14(2)12-16-8-5-6-11-19(16)25/h5-11,13-15H,4,12H2,1-3H3,(H2,23,24,26,28)/t14-,15+/m1/s1

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)=75.5341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.523 g/mol  logS: -5.07063  SlogP: 2.21747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307232  Sterimol/B1: 4.05286  Sterimol/B2: 4.14524  Sterimol/B3: 5.77378
  Sterimol/B4: 6.04315  Sterimol/L: 22.0278 
 
 Surface and Volume Properties
  Accessible surface: 740.526  Positive charged surface: 445.686  Negative charged surface: 294.84  Volume: 414.5
  Hydrophobic surface: 504.907  Hydrophilic surface: 235.619
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.