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PUBCHEM-ZINC03748987

 MMsINC code: MMs03069397
Type: Neutral
Formula: C13H10N2O2S
SMILES:   S1C=C(n2cc(nc12)C(O)=O)c1cc(ccc1)C
InChI:   InChI=1/C13H10N2O2S/c1-8-3-2-4-9(5-8)11-7-18-13-14-10(12(16)17)6-15(11)13/h2-7H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=66.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.301 g/mol  logS: -3.76164  SlogP: 2.65941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114807  Sterimol/B1: 2.347  Sterimol/B2: 3.94521  Sterimol/B3: 5.18129
  Sterimol/B4: 5.63308  Sterimol/L: 14.2575 
 
 Surface and Volume Properties
  Accessible surface: 467.44  Positive charged surface: 229.1  Negative charged surface: 238.34  Volume: 231.625
  Hydrophobic surface: 316.507  Hydrophilic surface: 150.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03069398
PUBCHEM-ZINC03748987