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PUBCHEM-ZINC03749049

 MMsINC code: MMs03069459
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S1C=C(n2cc(nc12)C(O)=O)c1ccc(cc1)CCC
InChI:   InChI=1/C15H14N2O2S/c1-2-3-10-4-6-11(7-5-10)13-9-20-15-16-12(14(18)19)8-17(13)15/h4-9H,2-3H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=66.5648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -4.79208  SlogP: 3.30346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551451  Sterimol/B1: 2.95818  Sterimol/B2: 3.54899  Sterimol/B3: 3.89519
  Sterimol/B4: 6.82336  Sterimol/L: 15.3844 
 
 Surface and Volume Properties
  Accessible surface: 521.278  Positive charged surface: 282.181  Negative charged surface: 239.097  Volume: 265.125
  Hydrophobic surface: 351.358  Hydrophilic surface: 169.92
 
 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


MMs03069460
PUBCHEM-ZINC03749049