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PUBCHEM-ZINC03874628

 MMsINC code: MMs03082499
Type: Neutral
Formula: C10H10O2S
SMILES:   S=C(Cc1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C10H10O2S/c1-7-2-4-8(5-3-7)6-9(13)10(11)12/h2-5H,6H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -3.4743  SlogP: 1.99199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814721  Sterimol/B1: 3.42249  Sterimol/B2: 3.61646  Sterimol/B3: 3.61943
  Sterimol/B4: 3.67001  Sterimol/L: 12.9981 
 
 Surface and Volume Properties
  Accessible surface: 389.916  Positive charged surface: 210.631  Negative charged surface: 179.285  Volume: 183.5
  Hydrophobic surface: 242.801  Hydrophilic surface: 147.115
 
 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


MMs03082500
PUBCHEM-ZINC03874628