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NCID-ZINC01648231

 MMsINC code: MMs02288458
Type: Neutral
Formula: C14H14O3S
SMILES:   S(Oc1ccccc1C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H14O3S/c1-11-7-9-13(10-8-11)18(15,16)17-14-6-4-3-5-12(14)2/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.329 g/mol  logS: -4.1166  SlogP: 3.07114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714001  Sterimol/B1: 3.11663  Sterimol/B2: 3.24412  Sterimol/B3: 4.00843
  Sterimol/B4: 5.97033  Sterimol/L: 13.1904 
 
 Surface and Volume Properties
  Accessible surface: 457.698  Positive charged surface: 242.081  Negative charged surface: 215.618  Volume: 241.625
  Hydrophobic surface: 396.237  Hydrophilic surface: 61.461
 
 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.