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PUBCHEM-ZINC03581478

 MMsINC code: MMs03017062
Type: Neutral
Formula: C14H10O2S
SMILES:   s1c2cc(O)ccc2cc1-c1ccc(O)cc1
InChI:   InChI=1/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.298 g/mol  logS: -4.55659  SlogP: 3.9795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00380607  Sterimol/B1: 2.18173  Sterimol/B2: 2.21323  Sterimol/B3: 2.55045
  Sterimol/B4: 5.32461  Sterimol/L: 15.2671 
 
 Surface and Volume Properties
  Accessible surface: 446.037  Positive charged surface: 224.076  Negative charged surface: 216.652  Volume: 222
  Hydrophobic surface: 342.51  Hydrophilic surface: 103.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.