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NCID-ZINC05732871

 MMsINC code: MMs02491758
Type: Neutral
Formula: C16H16O3S
SMILES:   S(OC\C=C/c1ccccc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H16O3S/c1-14-9-11-16(12-10-14)20(17,18)19-13-5-8-15-6-3-2-4-7-15/h2-12H,13H2,1H3/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -4.52777  SlogP: 3.41372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198082  Sterimol/B1: 3.38075  Sterimol/B2: 3.39378  Sterimol/B3: 4.37885
  Sterimol/B4: 7.80037  Sterimol/L: 11.8901 
 
 Surface and Volume Properties
  Accessible surface: 497.285  Positive charged surface: 258.93  Negative charged surface: 238.355  Volume: 272.875
  Hydrophobic surface: 406.772  Hydrophilic surface: 90.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.