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


ASINEX-ZINC04498392

 MMsINC code: MMs00343519
Type: Neutral
Formula: C10H12N2O2S
SMILES:   s1cccc1CNC(=O)C(=O)NC1CC1
InChI:   InChI=1/C10H12N2O2S/c13-9(10(14)12-7-3-4-7)11-6-8-2-1-5-15-8/h1-2,5,7H,3-4,6H2,(H,11,13)(H,12,14)

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)=34.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.284 g/mol  logS: -2.06263  SlogP: 0.9093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480201  Sterimol/B1: 2.51673  Sterimol/B2: 2.73637  Sterimol/B3: 4.33424
  Sterimol/B4: 4.45294  Sterimol/L: 15.0317 
 
 Surface and Volume Properties
  Accessible surface: 457.646  Positive charged surface: 253.831  Negative charged surface: 203.815  Volume: 206.875
  Hydrophobic surface: 304.256  Hydrophilic surface: 153.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.