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NCID-ZINC01652340

 MMsINC code: MMs02291590
Type: Neutral
Formula: C19H15N3O4S2
SMILES:   S(=O)(=O)(N/1c2c(N\C\1=N/S(=O)(=O)c1ccccc1)cccc2)c1ccccc1
InChI:   InChI=1/C19H15N3O4S2/c23-27(24,15-9-3-1-4-10-15)21-19-20-17-13-7-8-14-18(17)22(19)28(25,26)16-11-5-2-6-12-16/h1-14H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -5.68923  SlogP: 3.0523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961028  Sterimol/B1: 4.08211  Sterimol/B2: 4.10271  Sterimol/B3: 5.56453
  Sterimol/B4: 6.64548  Sterimol/L: 15.9103 
 
 Surface and Volume Properties
  Accessible surface: 618.279  Positive charged surface: 286.162  Negative charged surface: 332.117  Volume: 345.75
  Hydrophobic surface: 494.114  Hydrophilic surface: 124.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.