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PUBCHEM-ZINC01841321

 MMsINC code: MMs02821703
Type: Neutral
Formula: C10H14O3S
SMILES:   S(Oc1ccc(cc1)C)(=O)(=O)C(C)C
InChI:   InChI=1/C10H14O3S/c1-8(2)14(11,12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -2.78669  SlogP: 2.11202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114855  Sterimol/B1: 2.93226  Sterimol/B2: 3.24352  Sterimol/B3: 3.72609
  Sterimol/B4: 4.88733  Sterimol/L: 12.1134 
 
 Surface and Volume Properties
  Accessible surface: 405.46  Positive charged surface: 222.623  Negative charged surface: 182.837  Volume: 198.25
  Hydrophobic surface: 301.69  Hydrophilic surface: 103.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.