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ASINEX-ZINC04866820

 MMsINC code: MMs00390112
Type: Neutral
Formula: C8H10O3S
SMILES:   S(Cc1occc1)C(C(O)=O)C
InChI:   InChI=1/C8H10O3S/c1-6(8(9)10)12-5-7-3-2-4-11-7/h2-4,6H,5H2,1H3,(H,9,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=26.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -2.42494  SlogP: 2.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726516  Sterimol/B1: 2.03879  Sterimol/B2: 3.195  Sterimol/B3: 3.37061
  Sterimol/B4: 4.50125  Sterimol/L: 12.747 
 
 Surface and Volume Properties
  Accessible surface: 382.719  Positive charged surface: 200.553  Negative charged surface: 182.166  Volume: 167.875
  Hydrophobic surface: 227.44  Hydrophilic surface: 155.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00390113
ASINEX-ZINC04866820