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PUBCHEM-ZINC03645477

 MMsINC code: MMs03032664
Type: Neutral
Formula: C5H9NO2S
SMILES:   S1CCCNC1C(O)=O
InChI:   InChI=1/C5H9NO2S/c7-5(8)4-6-2-1-3-9-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: -0.57654  SlogP: 0.1236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193637  Sterimol/B1: 2.54417  Sterimol/B2: 3.54631  Sterimol/B3: 3.60184
  Sterimol/B4: 3.88444  Sterimol/L: 9.59296 
 
 Surface and Volume Properties
  Accessible surface: 308.752  Positive charged surface: 205.771  Negative charged surface: 102.981  Volume: 128.875
  Hydrophobic surface: 151.473  Hydrophilic surface: 157.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03032665
PUBCHEM-ZINC03645477