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PUBCHEM-ZINC00976698

 MMsINC code: MMs02747676
Type: Neutral
Formula: C8H9NO3S2
SMILES:   s1c(S)c(cc1C(OCC)=O)C(=O)N
InChI:   InChI=1/C8H9NO3S2/c1-2-12-7(11)5-3-4(6(9)10)8(13)14-5/h3,13H,2H2,1H3,(H2,9,10)

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Potential Energy
Epot(MMFF94)=24.0741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.296 g/mol  logS: -3.48185  SlogP: 1.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168683  Sterimol/B1: 2.51551  Sterimol/B2: 2.56782  Sterimol/B3: 4.02719
  Sterimol/B4: 4.55967  Sterimol/L: 13.5663 
 
 Surface and Volume Properties
  Accessible surface: 423.38  Positive charged surface: 222.8  Negative charged surface: 200.579  Volume: 190.25
  Hydrophobic surface: 216.958  Hydrophilic surface: 206.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.