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


CHEMBRIDGE-ZINC04694636

 MMsINC code: MMs00777381
Type: Neutral
Formula: C18H16N2O3S2
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CC(=O)Nc2cc(C)c(cc2)C)C1=O
InChI:   InChI=1/C18H16N2O3S2/c1-11-5-6-13(8-12(11)2)19-16(21)10-20-17(22)15(25-18(20)23)9-14-4-3-7-24-14/h3-9H,10H2,1-2H3,(H,19,21)/b15-9+

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)=82.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.469 g/mol  logS: -5.73561  SlogP: 4.03994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815112  Sterimol/B1: 2.55193  Sterimol/B2: 5.04252  Sterimol/B3: 5.30208
  Sterimol/B4: 6.54196  Sterimol/L: 16.8727 
 
 Surface and Volume Properties
  Accessible surface: 611.271  Positive charged surface: 308.522  Negative charged surface: 302.75  Volume: 330
  Hydrophobic surface: 464.895  Hydrophilic surface: 146.376
 
 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.