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NCID-ZINC01641031

 MMsINC code: MMs02283070
Type: Neutral
Formula: C14H10O3S
SMILES:   S(O)(=O)(=O)c1cc2c(c3c(cc2)cccc3)cc1
InChI:   InChI=1/C14H10O3S/c15-18(16,17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=52.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.297 g/mol  logS: -5.19071  SlogP: 2.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160889  Sterimol/B1: 2.71275  Sterimol/B2: 2.87533  Sterimol/B3: 3.63436
  Sterimol/B4: 4.91542  Sterimol/L: 14.0938 
 
 Surface and Volume Properties
  Accessible surface: 439.141  Positive charged surface: 176.637  Negative charged surface: 240.361  Volume: 222.375
  Hydrophobic surface: 319.729  Hydrophilic surface: 119.412
 
 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


MMs02283071
NCID-ZINC01641031