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PUBCHEM-ZINC05985651

 MMsINC code: MMs03477923
Type: Neutral
Formula: C17H13N3O2S
SMILES:   S(=O)(=O)(Nc1cc2[nH]ncc2cc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H13N3O2S/c21-23(22,17-7-3-5-12-4-1-2-6-15(12)17)20-14-9-8-13-11-18-19-16(13)10-14/h1-11,20H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.376 g/mol  logS: -5.20732  SlogP: 3.5169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297669  Sterimol/B1: 2.7483  Sterimol/B2: 4.41141  Sterimol/B3: 4.83305
  Sterimol/B4: 6.59244  Sterimol/L: 12.853 
 
 Surface and Volume Properties
  Accessible surface: 514.404  Positive charged surface: 270.632  Negative charged surface: 229.946  Volume: 284
  Hydrophobic surface: 379.92  Hydrophilic surface: 134.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.