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OTAVA-ZINC05373133

 MMsINC code: MMs02593626
Type: Neutral
Formula: C20H16N2O3S
SMILES:   S1\C(=C\C=C\c2ccccc2)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C20H16N2O3S/c1-13-10-11-15(19(24)25)12-16(13)21-20-22-18(23)17(26-20)9-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H,24,25)(H,21,22,23)/b8-5+,17-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -5.95843  SlogP: 4.33182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00246598  Sterimol/B1: 1.99727  Sterimol/B2: 2.13762  Sterimol/B3: 2.48688
  Sterimol/B4: 8.25745  Sterimol/L: 19.3877 
 
 Surface and Volume Properties
  Accessible surface: 624.812  Positive charged surface: 315.127  Negative charged surface: 309.685  Volume: 336.375
  Hydrophobic surface: 428.48  Hydrophilic surface: 196.332
 
 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


MMs02593627
OTAVA-ZINC05373133