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PUBCHEM-ZINC06620286

 MMsINC code: MMs03822794
Type: Neutral
Formula: C9H16N2O5S
SMILES:   S(CC(N)C(O)=O)CC(=O)CCC(N)C(O)=O
InChI:   InChI=1/C9H16N2O5S/c10-6(8(13)14)2-1-5(12)3-17-4-7(11)9(15)16/h6-7H,1-4,10-11H2,(H,13,14)(H,15,16)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=62.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.302 g/mol  logS: -0.37186  SlogP: -1.1073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0478204  Sterimol/B1: 3.07866  Sterimol/B2: 3.09803  Sterimol/B3: 3.3665
  Sterimol/B4: 3.58658  Sterimol/L: 16.5541 
 
 Surface and Volume Properties
  Accessible surface: 495.246  Positive charged surface: 322.318  Negative charged surface: 172.927  Volume: 230.5
  Hydrophobic surface: 151.397  Hydrophilic surface: 343.849
 
 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.