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PUBCHEM-ZINC02555618

 MMsINC code: MMs02900406
Type: Neutral
Formula: C4H9NO4S
SMILES:   S(O)(=O)CCC(N)C(O)=O
InChI:   InChI=1/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=22.8148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.185 g/mol  logS: 0.35046  SlogP: -1.5556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830395  Sterimol/B1: 2.55877  Sterimol/B2: 3.18469  Sterimol/B3: 3.24231
  Sterimol/B4: 4.05754  Sterimol/L: 10.9875 
 
 Surface and Volume Properties
  Accessible surface: 332.954  Positive charged surface: 216.095  Negative charged surface: 116.859  Volume: 133.125
  Hydrophobic surface: 76.7812  Hydrophilic surface: 256.1728
 
 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


MMs02900407
PUBCHEM-ZINC02555618