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


IBS-ZINC06662815

 MMsINC code: MMs01963219
Type: Neutral
Formula: C18H26N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC(C)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C18H26N2O5S/c1-13(2)12-16(18(22)23)19-17(21)14-8-10-20(11-9-14)26(24,25)15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3,(H,19,21)(H,22,23)/t16-/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)=43.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -3.33513  SlogP: 1.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062038  Sterimol/B1: 2.33861  Sterimol/B2: 3.07477  Sterimol/B3: 4.68733
  Sterimol/B4: 7.41754  Sterimol/L: 17.5266 
 
 Surface and Volume Properties
  Accessible surface: 639.196  Positive charged surface: 390.672  Negative charged surface: 248.524  Volume: 351.875
  Hydrophobic surface: 428.96  Hydrophilic surface: 210.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01963220
IBS-ZINC06662815