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PUBCHEM-ZINC01160237

 MMsINC code: MMs02780876
Type: Neutral
Formula: C20H20N2O3S
SMILES:   S=C(Nc1ccc(cc1)C(O)=O)NC(=O)\C=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H20N2O3S/c1-13(2)15-6-3-14(4-7-15)5-12-18(23)22-20(26)21-17-10-8-16(9-11-17)19(24)25/h3-13H,1-2H3,(H,24,25)(H2,21,22,23,26)/b12-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -6.79794  SlogP: 4.0346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171108  Sterimol/B1: 2.15753  Sterimol/B2: 3.67238  Sterimol/B3: 4.73693
  Sterimol/B4: 4.89878  Sterimol/L: 22.1868 
 
 Surface and Volume Properties
  Accessible surface: 656.041  Positive charged surface: 368.382  Negative charged surface: 287.659  Volume: 350.375
  Hydrophobic surface: 398.855  Hydrophilic surface: 257.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02780877
PUBCHEM-ZINC01160237