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NCID-ZINC03861739

 MMsINC code: MMs02381128
Type: Neutral
Formula: C3H7NO5S
SMILES:   S(O)(=O)(=O)CC(N)C(O)=O
InChI:   InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=6.63393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.157 g/mol  logS: 0.70171  SlogP: -2.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133945  Sterimol/B1: 2.52713  Sterimol/B2: 2.55431  Sterimol/B3: 3.74687
  Sterimol/B4: 4.22442  Sterimol/L: 10.0062 
 
 Surface and Volume Properties
  Accessible surface: 306.14  Positive charged surface: 155.804  Negative charged surface: 150.336  Volume: 118.5
  Hydrophobic surface: 49.2268  Hydrophilic surface: 256.9132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02381129
NCID-ZINC03861739