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


ASINEX-ZINC00378220

 MMsINC code: MMs00126602
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S=C(Nc1ccc(cc1)C(O)=O)NC
InChI:   InChI=1/C9H10N2O2S/c1-10-9(14)11-7-4-2-6(3-5-7)8(12)13/h2-5H,1H3,(H,12,13)(H2,10,11,14)

Download   format file 
Drug Similarity  |  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)=59.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -2.61423  SlogP: 1.301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253388  Sterimol/B1: 2.91502  Sterimol/B2: 2.96751  Sterimol/B3: 2.99894
  Sterimol/B4: 4.76281  Sterimol/L: 13.9052 
 
 Surface and Volume Properties
  Accessible surface: 403.688  Positive charged surface: 254.574  Negative charged surface: 149.114  Volume: 188
  Hydrophobic surface: 207.994  Hydrophilic surface: 195.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00126603
ASINEX-ZINC00378220