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PUBCHEM-ZINC05410851

 MMsINC code: MMs03260331
Type: Neutral
Formula: C8H16N2O5S
SMILES:   S(=O)(CCC(N)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C8H16N2O5S/c9-5(7(11)12)1-3-16(15)4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6+,16-

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Potential Energy
Epot(MMFF94)=44.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.291 g/mol  logS: 0.37087  SlogP: -1.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442501  Sterimol/B1: 2.93848  Sterimol/B2: 3.2539  Sterimol/B3: 3.35449
  Sterimol/B4: 4.10638  Sterimol/L: 15.4351 
 
 Surface and Volume Properties
  Accessible surface: 471.399  Positive charged surface: 307.636  Negative charged surface: 163.763  Volume: 214.5
  Hydrophobic surface: 150.872  Hydrophilic surface: 320.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.