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


OTAVA-ZINC05032633

 MMsINC code: MMs02588269
Type: Neutral
Formula: C17H13NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(OCC)=O)\C(=S)NC1=O
InChI:   InChI=1/C17H13NO4S2/c1-2-21-16(19)11-5-3-10(4-6-11)13-8-7-12(22-13)9-14-15(23)18-17(20)24-14/h3-9H,2H2,1H3,(H,18,20,23)/b14-9+

Download   format file 
Drug Similarity  |  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)=88.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -7.19963  SlogP: 4.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173462  Sterimol/B1: 3.24117  Sterimol/B2: 3.26477  Sterimol/B3: 4.91559
  Sterimol/B4: 5.02175  Sterimol/L: 19.0665 
 
 Surface and Volume Properties
  Accessible surface: 592.481  Positive charged surface: 304.366  Negative charged surface: 288.115  Volume: 310.25
  Hydrophobic surface: 350.436  Hydrophilic surface: 242.045
 
 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.