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


OTAVA-ZINC05375554

 MMsINC code: MMs02595355
Type: Neutral
Formula: C12H14N2OS
SMILES:   S1\C(\NC(=O)C1C)=N/c1cc(C)c(cc1)C
InChI:   InChI=1/C12H14N2OS/c1-7-4-5-10(6-8(7)2)13-12-14-11(15)9(3)16-12/h4-6,9H,1-3H3,(H,13,14,15)/t9-/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)=32.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -4.54078  SlogP: 2.54244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396985  Sterimol/B1: 2.40554  Sterimol/B2: 2.94294  Sterimol/B3: 3.25806
  Sterimol/B4: 5.45582  Sterimol/L: 13.6112 
 
 Surface and Volume Properties
  Accessible surface: 452.162  Positive charged surface: 266.608  Negative charged surface: 185.554  Volume: 222.5
  Hydrophobic surface: 311.499  Hydrophilic surface: 140.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.