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ACROSORGANICS-ZINC04284071

 MMsINC code: MMs00017983
Type: Neutral
Formula: C9H12O3S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)CCC
InChI:   InChI=1/C9H12O3S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=15.1312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.93931  SlogP: 1.32007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055675  Sterimol/B1: 2.65495  Sterimol/B2: 3.06179  Sterimol/B3: 3.61694
  Sterimol/B4: 3.61782  Sterimol/L: 13.2556 
 
 Surface and Volume Properties
  Accessible surface: 394.558  Positive charged surface: 209.101  Negative charged surface: 185.458  Volume: 178.375
  Hydrophobic surface: 252.376  Hydrophilic surface: 142.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00017984
ACROSORGANICS-ZINC04284071