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PUBCHEM-ZINC02010496

 MMsINC code: MMs02848751
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-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0335 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: 0.0419586  Sterimol/B1: 2.70439  Sterimol/B2: 3.02674  Sterimol/B3: 3.12996
  Sterimol/B4: 3.61842  Sterimol/L: 13.3967 
 
 Surface and Volume Properties
  Accessible surface: 371.677  Positive charged surface: 280.931  Negative charged surface: 90.7464  Volume: 149.75
  Hydrophobic surface: 189.884  Hydrophilic surface: 181.793
 
 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


MMs02848752
PUBCHEM-ZINC02010496