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


CHEMDIV-ZINC04730765

 MMsINC code: MMs00945172
Type: Neutral
Formula: C20H33N3O4S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)NCCCN1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C20H33N3O4S/c1-4-17(3)19(22-28(25,26)18-8-6-16(2)7-9-18)20(24)21-10-5-11-23-12-14-27-15-13-23/h6-9,17,19,22H,4-5,10-15H2,1-3H3,(H,21,24)/t17-,19-/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)=64.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.567 g/mol  logS: -3.50646  SlogP: 1.52652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808501  Sterimol/B1: 2.15762  Sterimol/B2: 2.53623  Sterimol/B3: 6.70343
  Sterimol/B4: 9.30716  Sterimol/L: 19.532 
 
 Surface and Volume Properties
  Accessible surface: 706.378  Positive charged surface: 501.06  Negative charged surface: 205.318  Volume: 399.25
  Hydrophobic surface: 559.516  Hydrophilic surface: 146.862
 
 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


MMs00945173
CHEMDIV-ZINC04730765