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PUBCHEM-ZINC06384976

 MMsINC code: MMs03699244
Type: Neutral
Formula: C4H9NO5S
SMILES:   S(O)(=O)(=O)CC(N)C(OC)=O
InChI:   InChI=1/C4H9NO5S/c1-10-4(6)3(5)2-11(7,8)9/h3H,2,5H2,1H3,(H,7,8,9)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=16.6293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.184 g/mol  logS: 0.28938  SlogP: -2.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887341  Sterimol/B1: 2.40167  Sterimol/B2: 2.90067  Sterimol/B3: 3.3625
  Sterimol/B4: 4.62651  Sterimol/L: 11.1978 
 
 Surface and Volume Properties
  Accessible surface: 347.001  Positive charged surface: 221.196  Negative charged surface: 125.805  Volume: 138.75
  Hydrophobic surface: 144.603  Hydrophilic surface: 202.398
 
 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


MMs03699245
PUBCHEM-ZINC06384976