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


IFLAB-ZINC04279329

 MMsINC code: MMs02035459
Type: Neutral
Formula: C16H20N2O2S
SMILES:   s1c(C)c(nc1NC(=O)C(C)(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C16H20N2O2S/c1-10-13(11-6-8-12(20-5)9-7-11)17-15(21-10)18-14(19)16(2,3)4/h6-9H,1-5H3,(H,17,18,19)

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)=75.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -4.42996  SlogP: 4.11172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370404  Sterimol/B1: 2.30097  Sterimol/B2: 2.97372  Sterimol/B3: 4.24421
  Sterimol/B4: 7.17007  Sterimol/L: 18.1567 
 
 Surface and Volume Properties
  Accessible surface: 555.892  Positive charged surface: 360.711  Negative charged surface: 195.181  Volume: 295.5
  Hydrophobic surface: 445.917  Hydrophilic surface: 109.975
 
 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: no related molecules available.