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ASINEX-ZINC00782913

 MMsINC code: MMs00161816
Type: Neutral
Formula: C18H14N2O3S2
SMILES:   s1cccc1CN(C1=NS(=O)(=O)c2c1cccc2)c1ccc(O)cc1
InChI:   InChI=1/C18H14N2O3S2/c21-14-9-7-13(8-10-14)20(12-15-4-3-11-24-15)18-16-5-1-2-6-17(16)25(22,23)19-18/h1-11,21H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -4.95772  SlogP: 3.8758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950945  Sterimol/B1: 2.87459  Sterimol/B2: 4.52353  Sterimol/B3: 5.46654
  Sterimol/B4: 6.50844  Sterimol/L: 14.8502 
 
 Surface and Volume Properties
  Accessible surface: 547.279  Positive charged surface: 251.225  Negative charged surface: 296.054  Volume: 312.125
  Hydrophobic surface: 395.161  Hydrophilic surface: 152.118
 
 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.