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NCID-ZINC01638665

 MMsINC code: MMs02281101
Type: Neutral
Formula: C10H10O3S
SMILES:   S(=O)(=O)(CC(O)C#C)c1ccccc1
InChI:   InChI=1/C10H10O3S/c1-2-9(11)8-14(12,13)10-6-4-3-5-7-10/h1,3-7,9,11H,8H2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=23.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -2.24168  SlogP: 0.454408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123261  Sterimol/B1: 2.22439  Sterimol/B2: 2.86966  Sterimol/B3: 4.44021
  Sterimol/B4: 5.46971  Sterimol/L: 12.9937 
 
 Surface and Volume Properties
  Accessible surface: 407.332  Positive charged surface: 182.929  Negative charged surface: 224.403  Volume: 192.5
  Hydrophobic surface: 300.098  Hydrophilic surface: 107.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.