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ACROSORGANICS-ZINC02034118

 MMsINC code: MMs00012504
Type: Neutral
Formula: C10H10O3S
SMILES:   S(OCC#C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3

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Potential Energy
Epot(MMFF94)=26.9598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -3.1727  SlogP: 1.33353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143948  Sterimol/B1: 2.75446  Sterimol/B2: 3.05064  Sterimol/B3: 3.9883
  Sterimol/B4: 5.69666  Sterimol/L: 12.9357 
 
 Surface and Volume Properties
  Accessible surface: 414.06  Positive charged surface: 172.979  Negative charged surface: 241.081  Volume: 192.125
  Hydrophobic surface: 311.498  Hydrophilic surface: 102.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.