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PUBCHEM-ZINC03645476

 MMsINC code: MMs03032663
Type: Ionized
Formula: C5H8NO2S-
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)/p-1/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: -0.83699  SlogP: -1.2111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13394  Sterimol/B1: 2.57427  Sterimol/B2: 3.09784  Sterimol/B3: 3.51931
  Sterimol/B4: 4.05583  Sterimol/L: 9.29584 
 
 Surface and Volume Properties
  Accessible surface: 298.426  Positive charged surface: 179.447  Negative charged surface: 118.979  Volume: 125.625
  Hydrophobic surface: 149.993  Hydrophilic surface: 148.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03032662
PUBCHEM-ZINC03645476