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MAYBRIDGE-ZINC00149910

 MMsINC code: MMs02141466
Type: Neutral
Formula: C15H14O3S2
SMILES:   s1c(ccc1CC(O)=O)C(=O)CSc1ccc(cc1)C
InChI:   InChI=1/C15H14O3S2/c1-10-2-4-11(5-3-10)19-9-13(16)14-7-6-12(20-14)8-15(17)18/h2-7H,8-9H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -4.96991  SlogP: 3.65859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200968  Sterimol/B1: 2.71347  Sterimol/B2: 2.73081  Sterimol/B3: 3.47531
  Sterimol/B4: 6.69705  Sterimol/L: 16.9659 
 
 Surface and Volume Properties
  Accessible surface: 545.925  Positive charged surface: 281.005  Negative charged surface: 264.919  Volume: 275.375
  Hydrophobic surface: 383.292  Hydrophilic surface: 162.633
 
 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


MMs02141467
MAYBRIDGE-ZINC00149910