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


PUBCHEM-ZINC06523295

 MMsINC code: MMs03781446
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1ccccc1C
InChI:   InChI=1/C15H18N2O4S/c1-10-5-3-4-6-12(10)22-14-11(2)13(19)16-15(20)17(14)9-21-8-7-18/h3-6,18H,7-9H2,1-2H3,(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)=35.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -3.30058  SlogP: 1.83682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307316  Sterimol/B1: 2.75198  Sterimol/B2: 2.95583  Sterimol/B3: 5.73714
  Sterimol/B4: 8.16109  Sterimol/L: 12.7622 
 
 Surface and Volume Properties
  Accessible surface: 537.216  Positive charged surface: 345.481  Negative charged surface: 191.736  Volume: 292.375
  Hydrophobic surface: 361.241  Hydrophilic surface: 175.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.