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IFLAB-ZINC02458699

 MMsINC code: MMs01991480
Type: Neutral
Formula: C7H8N2O4S
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)

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Potential Energy
Epot(MMFF94)=31.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.217 g/mol  logS: -0.08704  SlogP: 0.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127113  Sterimol/B1: 2.06582  Sterimol/B2: 2.89989  Sterimol/B3: 4.49461
  Sterimol/B4: 5.38775  Sterimol/L: 12.1624 
 
 Surface and Volume Properties
  Accessible surface: 379.163  Positive charged surface: 210.921  Negative charged surface: 168.242  Volume: 171.25
  Hydrophobic surface: 168.605  Hydrophilic surface: 210.558
 
 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


MMs01991481
IFLAB-ZINC02458699