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


CHEMBLOCK-ZINC00039165

 MMsINC code: MMs00488004
Type: Neutral
Formula: C15H18N2O2S
SMILES:   S1\C(=C\c2oc(cc2)C)\C(=O)N=C1N1CCC(CC1)C
InChI:   InChI=1/C15H18N2O2S/c1-10-5-7-17(8-6-10)15-16-14(18)13(20-15)9-12-4-3-11(2)19-12/h3-4,9-10H,5-8H2,1-2H3/b13-9+

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)=42.9238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -4.41377  SlogP: 3.29022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334364  Sterimol/B1: 2.10219  Sterimol/B2: 3.2652  Sterimol/B3: 3.76476
  Sterimol/B4: 6.49437  Sterimol/L: 16.8648 
 
 Surface and Volume Properties
  Accessible surface: 530.354  Positive charged surface: 350.933  Negative charged surface: 179.42  Volume: 277.25
  Hydrophobic surface: 410.796  Hydrophilic surface: 119.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.