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PUBCHEM-ZINC04704634

 MMsINC code: MMs03161273
Type: Neutral
Formula: C9H7NO3S
SMILES:   S1\C(=C\c2occc2)\C(=O)N(C)C1=O
InChI:   InChI=1/C9H7NO3S/c1-10-8(11)7(14-9(10)12)5-6-3-2-4-13-6/h2-5H,1H3/b7-5-

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Potential Energy
Epot(MMFF94)=5.63676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.225 g/mol  logS: -2.73624  SlogP: 1.9457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.007432  Sterimol/B1: 2.18311  Sterimol/B2: 2.51303  Sterimol/B3: 3.50539
  Sterimol/B4: 4.36393  Sterimol/L: 12.9411 
 
 Surface and Volume Properties
  Accessible surface: 388.863  Positive charged surface: 201.941  Negative charged surface: 186.923  Volume: 177.25
  Hydrophobic surface: 263.888  Hydrophilic surface: 124.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.