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


IFLAB-ZINC02066137

 MMsINC code: MMs01988350
Type: Neutral
Formula: C19H13NO2S2
SMILES:   S1\C(=C\c2oc(cc2)-c2c3c(ccc2)cccc3)\C(=O)N(C)C1=S
InChI:   InChI=1/C19H13NO2S2/c1-20-18(21)17(24-19(20)23)11-13-9-10-16(22-13)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3/b17-11-

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)=63.0583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -8.26258  SlogP: 4.9308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695785  Sterimol/B1: 3.29331  Sterimol/B2: 4.08359  Sterimol/B3: 4.21681
  Sterimol/B4: 6.87968  Sterimol/L: 15.2753 
 
 Surface and Volume Properties
  Accessible surface: 571.129  Positive charged surface: 287.156  Negative charged surface: 274.251  Volume: 318.625
  Hydrophobic surface: 435.194  Hydrophilic surface: 135.935
 
 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.