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PUBCHEM-ZINC05140950

 MMsINC code: MMs03212646
Type: Ionized
Formula: C8H9N2O4S-
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)/p-1

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Potential Energy
Epot(MMFF94)=7.27143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.236 g/mol  logS: -1.17359  SlogP: -1.4596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131899  Sterimol/B1: 2.14101  Sterimol/B2: 3.82537  Sterimol/B3: 4.88256
  Sterimol/B4: 5.16041  Sterimol/L: 10.5865 
 
 Surface and Volume Properties
  Accessible surface: 387.639  Positive charged surface: 205.651  Negative charged surface: 181.988  Volume: 185.25
  Hydrophobic surface: 163.13  Hydrophilic surface: 224.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03212645
PUBCHEM-ZINC05140950