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IFLAB-ZINC02458701

 MMsINC code: MMs01991482
Type: Neutral
Formula: C8H10N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ncc1)C(O)=O)CC
InChI:   InChI=1/C8H10N2O4S/c1-2-15(13,14)10-6-3-4-9-7(5-6)8(11)12/h3-5H,2H2,1H3,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=27.6736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.244 g/mol  logS: -0.41425  SlogP: 0.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146499  Sterimol/B1: 2.35931  Sterimol/B2: 3.15562  Sterimol/B3: 4.94518
  Sterimol/B4: 5.0425  Sterimol/L: 12.8312 
 
 Surface and Volume Properties
  Accessible surface: 408.751  Positive charged surface: 243.708  Negative charged surface: 165.043  Volume: 187.125
  Hydrophobic surface: 184.739  Hydrophilic surface: 224.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01991483
IFLAB-ZINC02458701