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NCID-ZINC01725428

 MMsINC code: MMs02349272
Type: Neutral
Formula: C18H14O2S
SMILES:   S(=O)(=O)(\C=C\c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H14O2S/c19-21(20,13-12-15-6-2-1-3-7-15)18-11-10-16-8-4-5-9-17(16)14-18/h1-14H/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.374 g/mol  logS: -5.44392  SlogP: 4.2844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114883  Sterimol/B1: 2.78806  Sterimol/B2: 3.8695  Sterimol/B3: 5.45668
  Sterimol/B4: 6.08978  Sterimol/L: 15.6782 
 
 Surface and Volume Properties
  Accessible surface: 534.64  Positive charged surface: 241.797  Negative charged surface: 281.989  Volume: 279.375
  Hydrophobic surface: 475.327  Hydrophilic surface: 59.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.