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NCID-ZINC01595599

 MMsINC code: MMs02249874
Type: Neutral
Formula: C17H14O2S
SMILES:   S(=O)(=O)(c1c2c(ccc1C)cccc2)c1ccccc1
InChI:   InChI=1/C17H14O2S/c1-13-11-12-14-7-5-6-10-16(14)17(13)20(18,19)15-8-3-2-4-9-15/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.363 g/mol  logS: -5.38778  SlogP: 3.98102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155725  Sterimol/B1: 2.25945  Sterimol/B2: 3.69981  Sterimol/B3: 3.89787
  Sterimol/B4: 8.16951  Sterimol/L: 12.1307 
 
 Surface and Volume Properties
  Accessible surface: 468.812  Positive charged surface: 222.666  Negative charged surface: 236.173  Volume: 262.625
  Hydrophobic surface: 422.774  Hydrophilic surface: 46.038
 
 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.