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PUBCHEM-ZINC04668599

 MMsINC code: MMs03150675
Type: Neutral
Formula: C8H9NO3S2
SMILES:   s1cccc1C(=O)NC(C(O)=O)CS
InChI:   InChI=1/C8H9NO3S2/c10-7(6-2-1-3-14-6)9-5(4-13)8(11)12/h1-3,5,13H,4H2,(H,9,10)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=39.3386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.296 g/mol  logS: -2.32198  SlogP: 0.8609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0722491  Sterimol/B1: 2.88706  Sterimol/B2: 3.19999  Sterimol/B3: 4.15975
  Sterimol/B4: 4.60647  Sterimol/L: 12.5391 
 
 Surface and Volume Properties
  Accessible surface: 410.274  Positive charged surface: 201.863  Negative charged surface: 208.411  Volume: 190.25
  Hydrophobic surface: 252.576  Hydrophilic surface: 157.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03150676
PUBCHEM-ZINC04668599