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PUBCHEM-ZINC01256676

 MMsINC code: MMs02791372
Type: Neutral
Formula: C16H16O2S
SMILES:   SCc1cc(ccc1)-c1cc(ccc1)CCC(O)=O
InChI:   InChI=1/C16H16O2S/c17-16(18)8-7-12-3-1-5-14(9-12)15-6-2-4-13(10-15)11-19/h1-6,9-10,19H,7-8,11H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -4.68607  SlogP: 4.06697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042731  Sterimol/B1: 2.55737  Sterimol/B2: 2.58233  Sterimol/B3: 4.25884
  Sterimol/B4: 7.67203  Sterimol/L: 16.3914 
 
 Surface and Volume Properties
  Accessible surface: 524.425  Positive charged surface: 279.994  Negative charged surface: 233.359  Volume: 267.125
  Hydrophobic surface: 363.998  Hydrophilic surface: 160.427
 
 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


MMs02791373
PUBCHEM-ZINC01256676