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


PUBCHEM-ZINC04223427

 MMsINC code: MMs03102795
Type: Neutral
Formula: C15H20N2O3S
SMILES:   s1c2c(CCN(C2)C)c(C(OCC)=O)c1NC(=O)C1CC1
InChI:   InChI=1/C15H20N2O3S/c1-3-20-15(19)12-10-6-7-17(2)8-11(10)21-14(12)16-13(18)9-4-5-9/h9H,3-8H2,1-2H3,(H,16,18)

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)=71.4548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.402 g/mol  logS: -2.77802  SlogP: 2.52757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556087  Sterimol/B1: 2.16439  Sterimol/B2: 2.47824  Sterimol/B3: 4.56065
  Sterimol/B4: 9.79362  Sterimol/L: 15.2979 
 
 Surface and Volume Properties
  Accessible surface: 572.231  Positive charged surface: 407.468  Negative charged surface: 164.764  Volume: 290.125
  Hydrophobic surface: 433.474  Hydrophilic surface: 138.757
 
 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


MMs03102796
PUBCHEM-ZINC04223427