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ASINEX-ZINC00076709

 MMsINC code: MMs00070224
Type: Neutral
Formula: C12H9N3O2S2
SMILES:   s1cccc1\C=N\NC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C12H9N3O2S2/c16-19(17)11-6-2-1-5-10(11)12(15-19)14-13-8-9-4-3-7-18-9/h1-8H,(H,14,15)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.355 g/mol  logS: -3.84104  SlogP: 1.8207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00683861  Sterimol/B1: 2.50858  Sterimol/B2: 3.0627  Sterimol/B3: 3.06845
  Sterimol/B4: 6.53249  Sterimol/L: 16.188 
 
 Surface and Volume Properties
  Accessible surface: 495.898  Positive charged surface: 207.576  Negative charged surface: 288.322  Volume: 242
  Hydrophobic surface: 347.683  Hydrophilic surface: 148.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.