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PUBCHEM-ZINC01847715

 MMsINC code: MMs02824635
Type: Neutral
Formula: C7H8N2O4S
SMILES:   S(=O)(=O)(N)c1cc(C(O)=O)c(N)cc1
InChI:   InChI=1/C7H8N2O4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)(H2,9,12,13)

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Potential Energy
Epot(MMFF94)=16.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.217 g/mol  logS: -1.30177  SlogP: -0.3856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064187  Sterimol/B1: 2.76272  Sterimol/B2: 2.9062  Sterimol/B3: 3.26037
  Sterimol/B4: 6.23584  Sterimol/L: 10.8576 
 
 Surface and Volume Properties
  Accessible surface: 371.402  Positive charged surface: 202.566  Negative charged surface: 168.836  Volume: 167.25
  Hydrophobic surface: 101.388  Hydrophilic surface: 270.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02824636
PUBCHEM-ZINC01847715