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ACROSORGANICS-ZINC00039477

 MMsINC code: MMs00002953
Type: Ionized
Formula: C5H8NO2S-
SMILES:   S1CC(NC1C)C(=O)[O-]
InChI:   InChI=1/C5H9NO2S/c1-3-6-4(2-9-3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)/p-1/t3-,4+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: -0.96243  SlogP: -1.2127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146615  Sterimol/B1: 2.53688  Sterimol/B2: 3.33227  Sterimol/B3: 3.79555
  Sterimol/B4: 4.11238  Sterimol/L: 9.80143 
 
 Surface and Volume Properties
  Accessible surface: 306.708  Positive charged surface: 175.546  Negative charged surface: 131.162  Volume: 127.375
  Hydrophobic surface: 137.135  Hydrophilic surface: 169.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00002952
ACROSORGANICS-ZINC00039477