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CHEMDIV-ZINC00196207

 MMsINC code: MMs00837916
Type: Neutral
Formula: C6H9NO3S
SMILES:   S1CC(N(C1)C(=O)C)C(O)=O
InChI:   InChI=1/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.208 g/mol  logS: -0.50654  SlogP: -0.0076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131392  Sterimol/B1: 3.00032  Sterimol/B2: 3.02286  Sterimol/B3: 3.03385
  Sterimol/B4: 5.38085  Sterimol/L: 9.44586 
 
 Surface and Volume Properties
  Accessible surface: 330.85  Positive charged surface: 194.789  Negative charged surface: 136.061  Volume: 149.125
  Hydrophobic surface: 162.572  Hydrophilic surface: 168.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00837917
CHEMDIV-ZINC00196207