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


MAYBRIDGE-ZINC00092001

 MMsINC code: MMs02130428
Type: Neutral
Formula: C16H16N2O2S
SMILES:   s1c2c(cc1C(=O)c1c(nn(C)c1O)CCC)cccc2
InChI:   InChI=1/C16H16N2O2S/c1-3-6-11-14(16(20)18(2)17-11)15(19)13-9-10-7-4-5-8-12(10)21-13/h4-5,7-9,20H,3,6H2,1-2H3

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)=70.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.382 g/mol  logS: -4.42078  SlogP: 3.88307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113506  Sterimol/B1: 2.16757  Sterimol/B2: 3.53269  Sterimol/B3: 4.54735
  Sterimol/B4: 9.08586  Sterimol/L: 14.6091 
 
 Surface and Volume Properties
  Accessible surface: 543.97  Positive charged surface: 328.294  Negative charged surface: 210.467  Volume: 284.75
  Hydrophobic surface: 437.215  Hydrophilic surface: 106.755
 
 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.