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ASINEX-ZINC03866149

 MMsINC code: MMs00290846
Type: Ionized
Formula: C6H6NO4S-
SMILES:   S1CC(=O)N(C(C(=O)[O-])C)C1=O
InChI:   InChI=1/C6H7NO4S/c1-3(5(9)10)7-4(8)2-12-6(7)11/h3H,2H2,1H3,(H,9,10)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=3.00074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: -1.82461  SlogP: -1.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267335  Sterimol/B1: 2.41644  Sterimol/B2: 3.26466  Sterimol/B3: 3.92993
  Sterimol/B4: 4.94662  Sterimol/L: 9.57012 
 
 Surface and Volume Properties
  Accessible surface: 331.419  Positive charged surface: 143.471  Negative charged surface: 187.949  Volume: 147.25
  Hydrophobic surface: 111.765  Hydrophilic surface: 219.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00290845
ASINEX-ZINC03866149