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OAKWOOD-ZINC02528973

 MMsINC code: MMs02544765
Type: Neutral
Formula: C14H12O2S
SMILES:   S(C)c1ccc(cc1)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H12O2S/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.314 g/mol  logS: -4.80206  SlogP: 3.7737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00444008  Sterimol/B1: 2.37429  Sterimol/B2: 2.3757  Sterimol/B3: 3.45211
  Sterimol/B4: 5.45623  Sterimol/L: 14.9612 
 
 Surface and Volume Properties
  Accessible surface: 455.663  Positive charged surface: 212.673  Negative charged surface: 231.32  Volume: 233.875
  Hydrophobic surface: 316.294  Hydrophilic surface: 139.369
 
 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


MMs02544766
OAKWOOD-ZINC02528973