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PUBCHEM-ZINC04668599

 MMsINC code: MMs03150676
Type: Ionized
Formula: C8H8NO3S2-
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)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=23.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.288 g/mol  logS: -2.58243  SlogP: -0.4738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0563618  Sterimol/B1: 2.87067  Sterimol/B2: 3.17403  Sterimol/B3: 4.35445
  Sterimol/B4: 4.49816  Sterimol/L: 12.2827 
 
 Surface and Volume Properties
  Accessible surface: 400.206  Positive charged surface: 151.067  Negative charged surface: 249.139  Volume: 188.125
  Hydrophobic surface: 225.897  Hydrophilic surface: 174.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03150675
PUBCHEM-ZINC04668599