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PUBCHEM-ZINC02010497

 MMsINC code: MMs02848753
Type: Neutral
Formula: C5H11NO3S
SMILES:   S(C(O)C(OC)=O)CCN
InChI:   InChI=1/C5H11NO3S/c1-9-4(7)5(8)10-3-2-6/h5,8H,2-3,6H2,1H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=31.8192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.213 g/mol  logS: -0.36014  SlogP: -0.8303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479531  Sterimol/B1: 2.93052  Sterimol/B2: 2.95257  Sterimol/B3: 2.97264
  Sterimol/B4: 3.75027  Sterimol/L: 13.4049 
 
 Surface and Volume Properties
  Accessible surface: 368.223  Positive charged surface: 277.859  Negative charged surface: 90.3643  Volume: 149.75
  Hydrophobic surface: 187.876  Hydrophilic surface: 180.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02848754
PUBCHEM-ZINC02010497