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PUBCHEM-ZINC02173062

 MMsINC code: MMs02880958
Type: Neutral
Formula: C15H16O3S
SMILES:   S(Oc1ccc(cc1)C)(=O)(=O)c1ccc(cc1C)C
InChI:   InChI=1/C15H16O3S/c1-11-4-7-14(8-5-11)18-19(16,17)15-9-6-12(2)10-13(15)3/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -4.59052  SlogP: 3.37956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883755  Sterimol/B1: 2.86255  Sterimol/B2: 3.01884  Sterimol/B3: 4.0779
  Sterimol/B4: 6.81398  Sterimol/L: 13.2583 
 
 Surface and Volume Properties
  Accessible surface: 482.156  Positive charged surface: 267.36  Negative charged surface: 214.796  Volume: 257.875
  Hydrophobic surface: 424.064  Hydrophilic surface: 58.092
 
 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.