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IFLAB-ZINC02457064

 MMsINC code: MMs01990198
Type: Neutral
Formula: C8H14N2O6S
SMILES:   S(O)(=O)(=O)CCN1CCN(CC1)C(=O)C(O)=O
InChI:   InChI=1/C8H14N2O6S/c11-7(8(12)13)10-3-1-9(2-4-10)5-6-17(14,15)16/h1-6H2,(H,12,13)(H,14,15,16)

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Potential Energy
Epot(MMFF94)=66.1417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.274 g/mol  logS: 0.27976  SlogP: -2.4627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584846  Sterimol/B1: 2.41034  Sterimol/B2: 3.26433  Sterimol/B3: 3.38907
  Sterimol/B4: 5.46685  Sterimol/L: 14.6391 
 
 Surface and Volume Properties
  Accessible surface: 445.139  Positive charged surface: 280.98  Negative charged surface: 164.16  Volume: 209.875
  Hydrophobic surface: 187.906  Hydrophilic surface: 257.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs01990199
IFLAB-ZINC02457064