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NCID-ZINC05189376

 MMsINC code: MMs02447228
Type: Neutral
Formula: C5H11NO2S
SMILES:   S(CC(N)C(OC)=O)C
InChI:   InChI=1/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.214 g/mol  logS: -0.68195  SlogP: -0.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07251  Sterimol/B1: 2.31819  Sterimol/B2: 2.7339  Sterimol/B3: 3.07821
  Sterimol/B4: 5.26312  Sterimol/L: 11.7894 
 
 Surface and Volume Properties
  Accessible surface: 350.727  Positive charged surface: 250.143  Negative charged surface: 100.583  Volume: 143.25
  Hydrophobic surface: 225.7  Hydrophilic surface: 125.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.