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


OTAVA-ZINC05375197

 MMsINC code: MMs02595179
Type: Neutral
Formula: C12H14N2O2S
SMILES:   S=C(Nc1cc(ccc1C)C(O)=O)NCC=C
InChI:   InChI=1/C12H14N2O2S/c1-3-6-13-12(17)14-10-7-9(11(15)16)5-4-8(10)2/h3-5,7H,1,6H2,2H3,(H,15,16)(H2,13,14,17)

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)=58.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.322 g/mol  logS: -3.27093  SlogP: 2.16562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273491  Sterimol/B1: 2.05559  Sterimol/B2: 2.48632  Sterimol/B3: 3.62257
  Sterimol/B4: 8.10981  Sterimol/L: 14.6213 
 
 Surface and Volume Properties
  Accessible surface: 480.566  Positive charged surface: 272.912  Negative charged surface: 207.655  Volume: 235.25
  Hydrophobic surface: 246.694  Hydrophilic surface: 233.872
 
 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


MMs02595180
OTAVA-ZINC05375197