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ASINEX-ZINC04987766

 MMsINC code: MMs00423927
Type: Neutral
Formula: C10H12O4S
SMILES:   S(=O)(=O)(CCCC(O)=O)c1ccccc1
InChI:   InChI=1/C10H12O4S/c11-10(12)7-4-8-15(13,14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=21.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -1.6051  SlogP: 1.3251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075194  Sterimol/B1: 2.13992  Sterimol/B2: 3.61742  Sterimol/B3: 3.61883
  Sterimol/B4: 4.47517  Sterimol/L: 14.7642 
 
 Surface and Volume Properties
  Accessible surface: 428.621  Positive charged surface: 226.591  Negative charged surface: 202.03  Volume: 201
  Hydrophobic surface: 273.372  Hydrophilic surface: 155.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00423928
ASINEX-ZINC04987766