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NCID-ZINC01606532

 MMsINC code: MMs02258497
Type: Neutral
Formula: C15H10N2O2S
SMILES:   s1c2c(nc1\C=N\c1ccc(cc1)C(O)=O)cccc2
InChI:   InChI=1/C15H10N2O2S/c18-15(19)10-5-7-11(8-6-10)16-9-14-17-12-3-1-2-4-13(12)20-14/h1-9H,(H,18,19)/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.323 g/mol  logS: -3.79595  SlogP: 3.7451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125443  Sterimol/B1: 2.3168  Sterimol/B2: 2.98857  Sterimol/B3: 3.08151
  Sterimol/B4: 4.73957  Sterimol/L: 17.8293 
 
 Surface and Volume Properties
  Accessible surface: 512.778  Positive charged surface: 265.258  Negative charged surface: 247.521  Volume: 253.875
  Hydrophobic surface: 364.232  Hydrophilic surface: 148.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02258498
NCID-ZINC01606532