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NCID-ZINC01755899

 MMsINC code: MMs02364575
Type: Neutral
Formula: C14H14O3S
SMILES:   S(OCc1ccccc1)(OCc1ccccc1)=O
InChI:   InChI=1/C14H14O3S/c15-18(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.329 g/mol  logS: -3.89611  SlogP: 3.5315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926216  Sterimol/B1: 2.38796  Sterimol/B2: 3.32553  Sterimol/B3: 4.20176
  Sterimol/B4: 5.65  Sterimol/L: 15.71 
 
 Surface and Volume Properties
  Accessible surface: 512.354  Positive charged surface: 284.715  Negative charged surface: 227.639  Volume: 246.625
  Hydrophobic surface: 434.806  Hydrophilic surface: 77.548
 
 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.