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NCID-ZINC05707356

 MMsINC code: MMs02488209
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6203 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: 0.318939  Sterimol/B1: 2.69013  Sterimol/B2: 3.25554  Sterimol/B3: 3.69484
  Sterimol/B4: 4.70796  Sterimol/L: 8.74329 
 
 Surface and Volume Properties
  Accessible surface: 295.189  Positive charged surface: 190.373  Negative charged surface: 104.816  Volume: 128.125
  Hydrophobic surface: 150.764  Hydrophilic surface: 144.425
 
 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:


MMs02488208
NCID-ZINC05707356