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IFLAB-ZINC02458699

 MMsINC code: MMs01991481
Type: Ionized
Formula: C7H7N2O4S-
SMILES:   S(=O)(=O)(Nc1cc(ncc1)C(=O)[O-])C
InChI:   InChI=1/C7H8N2O4S/c1-14(12,13)9-5-2-3-8-6(4-5)7(10)11/h2-4H,1H3,(H,8,9)(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=27.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.209 g/mol  logS: -0.34749  SlogP: -1.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138515  Sterimol/B1: 2.11595  Sterimol/B2: 3.31228  Sterimol/B3: 4.18954
  Sterimol/B4: 5.44737  Sterimol/L: 11.8241 
 
 Surface and Volume Properties
  Accessible surface: 370.905  Positive charged surface: 175.73  Negative charged surface: 195.175  Volume: 168.5
  Hydrophobic surface: 170.795  Hydrophilic surface: 200.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01991480
IFLAB-ZINC02458699