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NCID-ZINC01603314

 MMsINC code: MMs02256014
Type: Neutral
Formula: C5H9NO4S
SMILES:   S(C(O)CC(O)=O)CC(=O)N
InChI:   InChI=1/C5H9NO4S/c6-3(7)2-11-5(10)1-4(8)9/h5,10H,1-2H2,(H2,6,7)(H,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=5.76083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.196 g/mol  logS: -0.41693  SlogP: -1.002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051063  Sterimol/B1: 2.63414  Sterimol/B2: 2.74855  Sterimol/B3: 3.17071
  Sterimol/B4: 3.78876  Sterimol/L: 13.2032 
 
 Surface and Volume Properties
  Accessible surface: 356.679  Positive charged surface: 222.222  Negative charged surface: 134.457  Volume: 146.875
  Hydrophobic surface: 86.1197  Hydrophilic surface: 270.5593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02256015
NCID-ZINC01603314