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


ASINEX-ZINC00029808

 MMsINC code: MMs00059964
Type: Neutral
Formula: C11H12N2OS
SMILES:   s1c2c(nc1NC(=O)C(C)C)cccc2
InChI:   InChI=1/C11H12N2OS/c1-7(2)10(14)13-11-12-8-5-3-4-6-9(8)15-11/h3-7H,1-2H3,(H,12,13,14)

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)=31.4463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -3.28472  SlogP: 2.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243734  Sterimol/B1: 2.60609  Sterimol/B2: 2.84137  Sterimol/B3: 3.41423
  Sterimol/B4: 5.00742  Sterimol/L: 14.2215 
 
 Surface and Volume Properties
  Accessible surface: 426.532  Positive charged surface: 251.812  Negative charged surface: 174.72  Volume: 209
  Hydrophobic surface: 316.69  Hydrophilic surface: 109.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.