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NCID-ZINC01756152

 MMsINC code: MMs02364704
Type: Neutral
Formula: C5H12N2O4S
SMILES:   S(=O)(=O)(NC)CCC(N)C(O)=O
InChI:   InChI=1/C5H12N2O4S/c1-7-12(10,11)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=2.20687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.227 g/mol  logS: 0.71203  SlogP: -1.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826382  Sterimol/B1: 2.96336  Sterimol/B2: 3.16454  Sterimol/B3: 3.67785
  Sterimol/B4: 4.99488  Sterimol/L: 12.2024 
 
 Surface and Volume Properties
  Accessible surface: 372.791  Positive charged surface: 242.222  Negative charged surface: 130.569  Volume: 160.375
  Hydrophobic surface: 136.918  Hydrophilic surface: 235.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.