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NCID-ZINC01617614

 MMsINC code: MMs02266718
Type: Neutral
Formula: C10H10O3S
SMILES:   S(=O)(=O)(C=C=CCO)c1ccccc1
InChI:   InChI=1/C10H10O3S/c11-8-4-5-9-14(12,13)10-6-2-1-3-7-10/h1-4,6-7,9,11H,8H2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=28.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -1.48255  SlogP: 1.1214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762253  Sterimol/B1: 2.56536  Sterimol/B2: 3.0701  Sterimol/B3: 4.13945
  Sterimol/B4: 5.84749  Sterimol/L: 12.0688 
 
 Surface and Volume Properties
  Accessible surface: 416.23  Positive charged surface: 213.35  Negative charged surface: 202.88  Volume: 189.125
  Hydrophobic surface: 278.21  Hydrophilic surface: 138.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.