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NCID-ZINC01657329

 MMsINC code: MMs02295481
Type: Neutral
Formula: C14H12O3S
SMILES:   S=C(Oc1ccc(OC)cc1)Oc1ccccc1
InChI:   InChI=1/C14H12O3S/c1-15-11-7-9-13(10-8-11)17-14(18)16-12-5-3-2-4-6-12/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.313 g/mol  logS: -4.84385  SlogP: 3.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521758  Sterimol/B1: 2.34251  Sterimol/B2: 3.42753  Sterimol/B3: 4.20017
  Sterimol/B4: 4.41989  Sterimol/L: 16.0039 
 
 Surface and Volume Properties
  Accessible surface: 479.652  Positive charged surface: 282.188  Negative charged surface: 197.465  Volume: 242.75
  Hydrophobic surface: 404.011  Hydrophilic surface: 75.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.