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


OTAVA-ZINC01930760

 MMsINC code: MMs02568670
Type: Neutral
Formula: C16H26N2O3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CN(CCCC)C
InChI:   InChI=1/C16H26N2O3S/c1-6-8-9-18(5)10-13(19)17-15-14(16(20)21-7-2)11(3)12(4)22-15/h6-10H2,1-5H3,(H,17,19)

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)=82.1336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.461 g/mol  logS: -3.67687  SlogP: 3.21204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385001  Sterimol/B1: 2.50102  Sterimol/B2: 4.47432  Sterimol/B3: 6.06249
  Sterimol/B4: 6.51303  Sterimol/L: 17.6398 
 
 Surface and Volume Properties
  Accessible surface: 636.294  Positive charged surface: 448.436  Negative charged surface: 187.858  Volume: 326.125
  Hydrophobic surface: 526.915  Hydrophilic surface: 109.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02568671
OTAVA-ZINC01930760