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ASINEX-ZINC00193386

 MMsINC code: MMs00089299
Type: Neutral
Formula: C17H12N2O2S
SMILES:   S1(=O)(=O)N=C(Nc2c3c(ccc2)cccc3)c2c1cccc2
InChI:   InChI=1/C17H12N2O2S/c20-22(21)16-11-4-3-9-14(16)17(19-22)18-15-10-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.361 g/mol  logS: -5.72897  SlogP: 3.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231969  Sterimol/B1: 2.98573  Sterimol/B2: 3.2373  Sterimol/B3: 3.51499
  Sterimol/B4: 6.63923  Sterimol/L: 14.9271 
 
 Surface and Volume Properties
  Accessible surface: 507.299  Positive charged surface: 225.202  Negative charged surface: 271.74  Volume: 272.625
  Hydrophobic surface: 409.741  Hydrophilic surface: 97.558
 
 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
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Ions/Tautomers related molecules: no related molecules available.