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


CHEMDIV-ZINC02487744

 MMsINC code: MMs00881001
Type: Neutral
Formula: C14H23NO3S
SMILES:   S(CCC(NC=1CC(CC(=O)C=1)(C)C)C(O)=O)CC
InChI:   InChI=1/C14H23NO3S/c1-4-19-6-5-12(13(17)18)15-10-7-11(16)9-14(2,3)8-10/h7,12,15H,4-6,8-9H2,1-3H3,(H,17,18)/t12-/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)=66.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.408 g/mol  logS: -2.92179  SlogP: 2.4454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0875407  Sterimol/B1: 2.97863  Sterimol/B2: 3.25949  Sterimol/B3: 4.75181
  Sterimol/B4: 7.79041  Sterimol/L: 15.4117 
 
 Surface and Volume Properties
  Accessible surface: 541.759  Positive charged surface: 357.749  Negative charged surface: 184.01  Volume: 280.375
  Hydrophobic surface: 321.218  Hydrophilic surface: 220.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00881002
CHEMDIV-ZINC02487744