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PUBCHEM-ZINC03650510

 MMsINC code: MMs03033875
Type: Neutral
Formula: C5H5NO4S2
SMILES:   s1ccnc1C(=O)CS(O)(=O)=O
InChI:   InChI=1/C5H5NO4S2/c7-4(3-12(8,9)10)5-6-1-2-11-5/h1-2H,3H2,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=0.188194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.23 g/mol  logS: -0.41179  SlogP: -0.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334544  Sterimol/B1: 2.41961  Sterimol/B2: 3.04567  Sterimol/B3: 3.04847
  Sterimol/B4: 4.6237  Sterimol/L: 12.2906 
 
 Surface and Volume Properties
  Accessible surface: 354.466  Positive charged surface: 160.279  Negative charged surface: 194.187  Volume: 149.875
  Hydrophobic surface: 182.386  Hydrophilic surface: 172.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03033876
PUBCHEM-ZINC03650510