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NCID-ZINC01611075

 MMsINC code: MMs02261794
Type: Neutral
Formula: C12H10O3S
SMILES:   s1cccc1/C(=C\c1oc(cc1)C)/C(O)=O
InChI:   InChI=1/C12H10O3S/c1-8-4-5-9(15-8)7-10(12(13)14)11-3-2-6-16-11/h2-7H,1H3,(H,13,14)/b10-7+

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Potential Energy
Epot(MMFF94)=46.7546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.275 g/mol  logS: -3.50922  SlogP: 3.27472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628138  Sterimol/B1: 3.1174  Sterimol/B2: 3.69184  Sterimol/B3: 4.25972
  Sterimol/B4: 5.87736  Sterimol/L: 12.0792 
 
 Surface and Volume Properties
  Accessible surface: 426.748  Positive charged surface: 223.246  Negative charged surface: 203.502  Volume: 213.375
  Hydrophobic surface: 335.106  Hydrophilic surface: 91.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02261795
NCID-ZINC01611075