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NCID-ZINC05707357

 MMsINC code: MMs02488211
Type: Ionized
Formula: C5H9NO2S
SMILES:   [S+]1(NC(CC1)C(=O)[O-])C
InChI:   InChI=1/C5H9NO2S/c1-9-3-2-4(6-9)5(7)8/h4,6H,2-3H2,1H3/t4-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.319574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: -0.75623  SlogP: -1.7387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241839  Sterimol/B1: 3.00728  Sterimol/B2: 3.03518  Sterimol/B3: 3.39531
  Sterimol/B4: 3.70904  Sterimol/L: 9.72804 
 
 Surface and Volume Properties
  Accessible surface: 298.941  Positive charged surface: 196.094  Negative charged surface: 102.847  Volume: 129
  Hydrophobic surface: 162.126  Hydrophilic surface: 136.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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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Parent related molecule:


MMs02488210
NCID-ZINC05707357