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


OTAVA-ZINC05375546

 MMsINC code: MMs02595351
Type: Neutral
Formula: C12H14N2OS
SMILES:   S1\C(\NC(=O)C1C)=N/c1ccc(cc1C)C
InChI:   InChI=1/C12H14N2OS/c1-7-4-5-10(8(2)6-7)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)=22.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -4.22733  SlogP: 2.54244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957735  Sterimol/B1: 2.55722  Sterimol/B2: 3.11805  Sterimol/B3: 3.4898
  Sterimol/B4: 6.04808  Sterimol/L: 13.4621 
 
 Surface and Volume Properties
  Accessible surface: 456.184  Positive charged surface: 278.167  Negative charged surface: 178.017  Volume: 224.625
  Hydrophobic surface: 324.85  Hydrophilic surface: 131.334
 
 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.