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


PUBCHEM-ZINC06520176

 MMsINC code: MMs03778689
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S(C=1N(CCCCO)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C15H18N2O3S/c1-11-13(19)16-15(20)17(9-5-6-10-18)14(11)21-12-7-3-2-4-8-12/h2-4,7-8,18H,5-6,9-10H2,1H3,(H,16,19,20)

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)=22.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -3.69551  SlogP: 2.3345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227308  Sterimol/B1: 2.41139  Sterimol/B2: 3.72909  Sterimol/B3: 6.00475
  Sterimol/B4: 8.27843  Sterimol/L: 12.9572 
 
 Surface and Volume Properties
  Accessible surface: 526.269  Positive charged surface: 325.019  Negative charged surface: 201.249  Volume: 282.5
  Hydrophobic surface: 343.341  Hydrophilic surface: 182.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.