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PUBCHEM-ZINC02030427

 MMsINC code: MMs02858855
Type: Neutral
Formula: C7H15N3O6S
SMILES:   S(=O)(=O)(NNC(OCC)=O)CCC(N)C(O)=O
InChI:   InChI=1/C7H15N3O6S/c1-2-16-7(13)9-10-17(14,15)4-3-5(8)6(11)12/h5,10H,2-4,8H2,1H3,(H,9,13)(H,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.278 g/mol  logS: -0.25913  SlogP: -1.6311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645717  Sterimol/B1: 2.7381  Sterimol/B2: 3.62596  Sterimol/B3: 4.21841
  Sterimol/B4: 4.22415  Sterimol/L: 16.2126 
 
 Surface and Volume Properties
  Accessible surface: 488.781  Positive charged surface: 297.89  Negative charged surface: 190.892  Volume: 218.5
  Hydrophobic surface: 168.854  Hydrophilic surface: 319.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.