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PUBCHEM-ZINC04979156

 MMsINC code: MMs03187501
Type: Neutral
Formula: C14H9NO3S
SMILES:   S(=O)(N1C(=O)c2c(cccc2)C1=O)c1ccccc1
InChI:   InChI=1/C14H9NO3S/c16-13-11-8-4-5-9-12(11)14(17)15(13)19(18)10-6-2-1-3-7-10/h1-9H/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=77.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.296 g/mol  logS: -4.13116  SlogP: 2.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119883  Sterimol/B1: 2.73757  Sterimol/B2: 3.49227  Sterimol/B3: 4.54041
  Sterimol/B4: 5.55479  Sterimol/L: 13.8474 
 
 Surface and Volume Properties
  Accessible surface: 457.819  Positive charged surface: 219.928  Negative charged surface: 237.891  Volume: 234.625
  Hydrophobic surface: 340.965  Hydrophilic surface: 116.854
 
 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.