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CHEMDIV-ZINC03913567

 MMsINC code: MMs00921426
Type: Neutral
Formula: C13H12O4S
SMILES:   S(=O)(Cc1oc(cc1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H12O4S/c1-9-2-5-11(6-3-9)18(16)8-10-4-7-12(17-10)13(14)15/h2-7H,8H2,1H3,(H,14,15)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -3.79076  SlogP: 2.86042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222414  Sterimol/B1: 2.25752  Sterimol/B2: 3.64004  Sterimol/B3: 3.76231
  Sterimol/B4: 4.42228  Sterimol/L: 16.3739 
 
 Surface and Volume Properties
  Accessible surface: 489.285  Positive charged surface: 274.561  Negative charged surface: 214.724  Volume: 235.75
  Hydrophobic surface: 326.188  Hydrophilic surface: 163.097
 
 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


MMs00921427
CHEMDIV-ZINC03913567