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


CHEMBRIDGE-ZINC02862670

 MMsINC code: MMs00728743
Type: Neutral
Formula: C15H20N2O3S
SMILES:   S(CCOCCN1C(=O)C(NC1=O)(C)C)c1ccccc1
InChI:   InChI=1/C15H20N2O3S/c1-15(2)13(18)17(14(19)16-15)8-9-20-10-11-21-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,19)

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)=34.4381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.402 g/mol  logS: -3.64729  SlogP: 2.1257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682842  Sterimol/B1: 2.69036  Sterimol/B2: 3.69617  Sterimol/B3: 4.00805
  Sterimol/B4: 6.55071  Sterimol/L: 17.0118 
 
 Surface and Volume Properties
  Accessible surface: 567.298  Positive charged surface: 360.224  Negative charged surface: 207.073  Volume: 295.625
  Hydrophobic surface: 407.7  Hydrophilic surface: 159.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.