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


OTAVA-ZINC02861044

 MMsINC code: MMs02580225
Type: Neutral
Formula: C16H25NO4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H25NO4S/c1-11(2)10-14(15(18)19)17-22(20,21)13-8-6-12(7-9-13)16(3,4)5/h6-9,11,14,17H,10H2,1-5H3,(H,18,19)/t14-/m0/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)=46.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.445 g/mol  logS: -4.7977  SlogP: 2.7617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922139  Sterimol/B1: 3.16595  Sterimol/B2: 4.06506  Sterimol/B3: 4.1084
  Sterimol/B4: 5.28312  Sterimol/L: 16.334 
 
 Surface and Volume Properties
  Accessible surface: 555.861  Positive charged surface: 346.418  Negative charged surface: 209.443  Volume: 314.875
  Hydrophobic surface: 329.063  Hydrophilic surface: 226.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02580226
OTAVA-ZINC02861044