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PUBCHEM-ZINC05889235

 MMsINC code: MMs03430822
Type: Neutral
Formula: C4H7NO4S
SMILES:   SC(C(O)C(O)=O)C(=O)N
InChI:   InChI=1/C4H7NO4S/c5-3(7)2(10)1(6)4(8)9/h1-2,6,10H,(H2,5,7)(H,8,9)/t1-,2+/m1/s1

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Potential Energy
Epot(MMFF94)=28.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.169 g/mol  logS: -0.65086  SlogP: -1.7844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167348  Sterimol/B1: 2.70763  Sterimol/B2: 3.18007  Sterimol/B3: 3.34924
  Sterimol/B4: 4.61946  Sterimol/L: 9.78801 
 
 Surface and Volume Properties
  Accessible surface: 311.224  Positive charged surface: 170.921  Negative charged surface: 140.304  Volume: 127.5
  Hydrophobic surface: 42.6939  Hydrophilic surface: 268.5301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03430823
PUBCHEM-ZINC05889235