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PUBCHEM-ZINC02585433

MMsINC code: MMs02905006

Type: Ionized
Formula: C8H14NO4S-
SMILES:   S(CC(NC(=O)C)C(=O)[O-])CCCO
InChI:   InChI=1/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13)/p-1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.269 g/mol  logS: -1.01787  SlogP: -1.6434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672901  Sterimol/B1: 2.45587  Sterimol/B2: 2.88898  Sterimol/B3: 3.77999
  Sterimol/B4: 7.62873  Sterimol/L: 13.2575 
 
 Surface and Volume Properties
  Accessible surface: 445.961  Positive charged surface: 276.839  Negative charged surface: 169.122  Volume: 199.125
  Hydrophobic surface: 242.406  Hydrophilic surface: 203.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02905005
PUBCHEM-ZINC02585433