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ENAMINE-ZINC03887912

 MMsINC code: MMs01529058
Type: Neutral
Formula: C14H12O3S
SMILES:   s1c-2c(cc1C(O)=O)CCc1cc(OC)ccc1-2
InChI:   InChI=1/C14H12O3S/c1-17-10-4-5-11-8(6-10)2-3-9-7-12(14(15)16)18-13(9)11/h4-7H,2-3H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.313 g/mol  logS: -4.13886  SlogP: 3.22044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189488  Sterimol/B1: 2.86814  Sterimol/B2: 3.02144  Sterimol/B3: 3.34116
  Sterimol/B4: 5.64008  Sterimol/L: 15.4105 
 
 Surface and Volume Properties
  Accessible surface: 467.04  Positive charged surface: 284.144  Negative charged surface: 182.896  Volume: 235
  Hydrophobic surface: 357.284  Hydrophilic surface: 109.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01529059
ENAMINE-ZINC03887912