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


OTAVA-ZINC05372463

 MMsINC code: MMs02593346
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S\1C=2N(CCN=2)C(=O)/C/1=C/c1ccc(OCC)cc1
InChI:   InChI=1/C14H14N2O2S/c1-2-18-11-5-3-10(4-6-11)9-12-13(17)16-8-7-15-14(16)19-12/h3-6,9H,2,7-8H2,1H3/b12-9-

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)=76.9903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -3.60587  SlogP: 2.3712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145594  Sterimol/B1: 2.58091  Sterimol/B2: 2.71633  Sterimol/B3: 2.93517
  Sterimol/B4: 5.05282  Sterimol/L: 17.0982 
 
 Surface and Volume Properties
  Accessible surface: 500.212  Positive charged surface: 318.035  Negative charged surface: 182.177  Volume: 253.25
  Hydrophobic surface: 362.627  Hydrophilic surface: 137.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.