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PUBCHEM-ZINC00310307

 MMsINC code: MMs02652484
Type: Neutral
Formula: C19H14N2O3S
SMILES:   S1\C(=C\C=C\c2ccccc2)\C(=O)N=C1Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H14N2O3S/c22-17-16(11-4-8-13-6-2-1-3-7-13)25-19(21-17)20-15-10-5-9-14(12-15)18(23)24/h1-12H,(H,23,24)(H,20,21,22)/b8-4+,16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.398 g/mol  logS: -5.79796  SlogP: 4.0234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938836  Sterimol/B1: 2.43838  Sterimol/B2: 3.18563  Sterimol/B3: 3.95017
  Sterimol/B4: 7.16514  Sterimol/L: 18.8034 
 
 Surface and Volume Properties
  Accessible surface: 604.364  Positive charged surface: 298.411  Negative charged surface: 305.953  Volume: 319.125
  Hydrophobic surface: 393.617  Hydrophilic surface: 210.747
 
 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


MMs02652485
PUBCHEM-ZINC00310307