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PUBCHEM-ZINC03874628

 MMsINC code: MMs03082500
Type: Ionized
Formula: C10H9O2S-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -3.73475  SlogP: 0.65729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103072  Sterimol/B1: 3.38522  Sterimol/B2: 3.44321  Sterimol/B3: 3.46688
  Sterimol/B4: 4.30847  Sterimol/L: 11.4349 
 
 Surface and Volume Properties
  Accessible surface: 388.161  Positive charged surface: 175.49  Negative charged surface: 212.671  Volume: 182.75
  Hydrophobic surface: 246.149  Hydrophilic surface: 142.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03082499
PUBCHEM-ZINC03874628