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PUBCHEM-ZINC06523294

 MMsINC code: MMs03781445
Type: Neutral
Formula: C18H14O3S
SMILES:   S(C=1C(OC(=CC=1O)c1ccccc1)=O)c1ccccc1C
InChI:   InChI=1/C18H14O3S/c1-12-7-5-6-10-16(12)22-17-14(19)11-15(21-18(17)20)13-8-3-2-4-9-13/h2-11,19H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.373 g/mol  logS: -6.02869  SlogP: 4.45462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612131  Sterimol/B1: 2.85839  Sterimol/B2: 3.61306  Sterimol/B3: 4.24563
  Sterimol/B4: 5.33592  Sterimol/L: 16.4227 
 
 Surface and Volume Properties
  Accessible surface: 535.022  Positive charged surface: 280.341  Negative charged surface: 254.681  Volume: 289.125
  Hydrophobic surface: 426.162  Hydrophilic surface: 108.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.