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NCID-ZINC05813396

 MMsINC code: MMs02502101
Type: Neutral
Formula: C10H12O4S
SMILES:   S(O)(=O)(=O)C(O)\C(=C/c1ccccc1)\C
InChI:   InChI=1/C10H12O4S/c1-8(10(11)15(12,13)14)7-9-5-3-2-4-6-9/h2-7,10-11H,1H3,(H,12,13,14)/b8-7+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=73.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -1.57995  SlogP: 0.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951323  Sterimol/B1: 2.24486  Sterimol/B2: 3.0788  Sterimol/B3: 4.74861
  Sterimol/B4: 4.98314  Sterimol/L: 13.19 
 
 Surface and Volume Properties
  Accessible surface: 405.963  Positive charged surface: 201.062  Negative charged surface: 204.901  Volume: 197.5
  Hydrophobic surface: 253.631  Hydrophilic surface: 152.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02502102
NCID-ZINC05813396