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


CHEMBRIDGE-ZINC00145649

 MMsINC code: MMs00591663
Type: Neutral
Formula: C15H20N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C=C(C)C)C
InChI:   InChI=1/C15H20N2O2S/c1-8(2)6-12(18)17-15-13(14(16)19)10-5-4-9(3)7-11(10)20-15/h6,9H,4-5,7H2,1-3H3,(H2,16,19)(H,17,18)/t9-/m0/s1

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)=60.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.403 g/mol  logS: -4.56516  SlogP: 2.87644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298482  Sterimol/B1: 2.31903  Sterimol/B2: 2.66865  Sterimol/B3: 3.47254
  Sterimol/B4: 7.62014  Sterimol/L: 16.4415 
 
 Surface and Volume Properties
  Accessible surface: 540.061  Positive charged surface: 362.217  Negative charged surface: 177.844  Volume: 281.875
  Hydrophobic surface: 394.002  Hydrophilic surface: 146.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.