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PUBCHEM-ZINC02042139

 MMsINC code: MMs02863402
Type: Neutral
Formula: C8H18N2O4S
SMILES:   S(=O)(=O)(N(CC)CC)CCC(N)C(O)=O
InChI:   InChI=1/C8H18N2O4S/c1-3-10(4-2)15(13,14)6-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.308 g/mol  logS: -0.01797  SlogP: -0.54  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085044  Sterimol/B1: 2.44592  Sterimol/B2: 2.71345  Sterimol/B3: 4.31884
  Sterimol/B4: 6.17435  Sterimol/L: 13.0347 
 
 Surface and Volume Properties
  Accessible surface: 445.056  Positive charged surface: 290.553  Negative charged surface: 154.503  Volume: 216.75
  Hydrophobic surface: 208  Hydrophilic surface: 237.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.