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


ENAMINE-ZINC03483113

 MMsINC code: MMs01467132
Type: Neutral
Formula: C17H23N3O6S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(OCC(=O)NC(=O)N)=O
InChI:   InChI=1/C17H23N3O6S/c1-11-7-12(2)9-20(8-11)27(24,25)14-5-3-13(4-6-14)16(22)26-10-15(21)19-17(18)23/h3-6,11-12H,7-10H2,1-2H3,(H3,18,19,21,23)/t11-,12-/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)=42.4781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.452 g/mol  logS: -3.34495  SlogP: 0.7049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768678  Sterimol/B1: 2.39787  Sterimol/B2: 4.22003  Sterimol/B3: 5.77494
  Sterimol/B4: 6.75815  Sterimol/L: 18.1652 
 
 Surface and Volume Properties
  Accessible surface: 625.355  Positive charged surface: 403.278  Negative charged surface: 222.077  Volume: 348.375
  Hydrophobic surface: 330.199  Hydrophilic surface: 295.156
 
 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.