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


CHEMBRIDGE-ZINC01214317

 MMsINC code: MMs00689075
Type: Neutral
Formula: C15H10N2O3S2
SMILES:   S1\C(=C\c2occc2)\C(=O)N(NC(=O)c2ccccc2)C1=S
InChI:   InChI=1/C15H10N2O3S2/c18-13(10-5-2-1-3-6-10)16-17-14(19)12(22-15(17)21)9-11-7-4-8-20-11/h1-9H,(H,16,18)/b12-9-

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)=70.6243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.388 g/mol  logS: -6.04191  SlogP: 2.8258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391508  Sterimol/B1: 3.13999  Sterimol/B2: 3.21793  Sterimol/B3: 4.19792
  Sterimol/B4: 5.35165  Sterimol/L: 18.2811 
 
 Surface and Volume Properties
  Accessible surface: 548.727  Positive charged surface: 223.592  Negative charged surface: 325.135  Volume: 281.375
  Hydrophobic surface: 373.947  Hydrophilic surface: 174.78
 
 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.