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OAKWOOD-ZINC04299267

 MMsINC code: MMs02552863
Type: Neutral
Formula: C13H10N2O2S
SMILES:   s1cc(nc1-c1c2c([nH]c1)cccc2)CC(O)=O
InChI:   InChI=1/C13H10N2O2S/c16-12(17)5-8-7-18-13(15-8)10-6-14-11-4-2-1-3-9(10)11/h1-4,6-7,14H,5H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.301 g/mol  logS: -3.41386  SlogP: 2.91847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222168  Sterimol/B1: 2.75322  Sterimol/B2: 2.92812  Sterimol/B3: 3.28513
  Sterimol/B4: 5.84559  Sterimol/L: 14.8929 
 
 Surface and Volume Properties
  Accessible surface: 465.656  Positive charged surface: 240.606  Negative charged surface: 219.207  Volume: 229
  Hydrophobic surface: 308.437  Hydrophilic surface: 157.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02552864
OAKWOOD-ZINC04299267