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PUBCHEM-ZINC05140950

 MMsINC code: MMs03212645
Type: Neutral
Formula: C8H10N2O4S
SMILES:   S(=O)(=O)(NC)c1cc(C(O)=O)c(N)cc1
InChI:   InChI=1/C8H10N2O4S/c1-10-15(13,14)5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,9H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=20.3982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.244 g/mol  logS: -0.91314  SlogP: -0.1249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110228  Sterimol/B1: 2.35576  Sterimol/B2: 3.87596  Sterimol/B3: 4.72271
  Sterimol/B4: 5.43022  Sterimol/L: 10.471 
 
 Surface and Volume Properties
  Accessible surface: 392.063  Positive charged surface: 243.603  Negative charged surface: 148.46  Volume: 185.25
  Hydrophobic surface: 166.858  Hydrophilic surface: 225.205
 
 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


MMs03212646
PUBCHEM-ZINC05140950