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PUBCHEM-ZINC05157322

 MMsINC code: MMs03213772
Type: Neutral
Formula: C11H16N2O5S
SMILES:   S1CC2N(C(O)=O)C(=O)NC2C1CCCCC(O)=O
InChI:   InChI=1/C11H16N2O5S/c14-8(15)4-2-1-3-7-9-6(5-19-7)13(11(17)18)10(16)12-9/h6-7,9H,1-5H2,(H,12,16)(H,14,15)(H,17,18)/t6-,7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=3.85646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.324 g/mol  logS: -1.32277  SlogP: 1.1872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688477  Sterimol/B1: 2.53727  Sterimol/B2: 2.63989  Sterimol/B3: 4.48347
  Sterimol/B4: 6.09296  Sterimol/L: 16.0536 
 
 Surface and Volume Properties
  Accessible surface: 485.567  Positive charged surface: 320.829  Negative charged surface: 164.739  Volume: 244.5
  Hydrophobic surface: 203.493  Hydrophilic surface: 282.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03213773
PUBCHEM-ZINC05157322