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


PUBCHEM-ZINC02545088

 MMsINC code: MMs02898544
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(=O)(=O)(N(CC(O)=O)C)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C15H18N2O4S/c1-16(2)13-8-4-7-12-11(13)6-5-9-14(12)22(20,21)17(3)10-15(18)19/h4-9H,10H2,1-3H3,(H,18,19)

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)=128.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -3.09957  SlogP: 1.6109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132485  Sterimol/B1: 2.29791  Sterimol/B2: 4.36193  Sterimol/B3: 5.60583
  Sterimol/B4: 6.06089  Sterimol/L: 13.7459 
 
 Surface and Volume Properties
  Accessible surface: 498.314  Positive charged surface: 348.739  Negative charged surface: 144.658  Volume: 285.75
  Hydrophobic surface: 375.513  Hydrophilic surface: 122.801
 
 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


MMs02898545
PUBCHEM-ZINC02545088