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MAYBRIDGE-ZINC00402869

 MMsINC code: MMs02147519
Type: Neutral
Formula: C6H11NO2S
SMILES:   S1CNC(C(O)=O)C1(C)C
InChI:   InChI=1/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: -0.85396  SlogP: 0.5121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346386  Sterimol/B1: 2.37204  Sterimol/B2: 2.51439  Sterimol/B3: 4.05007
  Sterimol/B4: 6.06496  Sterimol/L: 8.99328 
 
 Surface and Volume Properties
  Accessible surface: 321.311  Positive charged surface: 201.466  Negative charged surface: 119.845  Volume: 144.125
  Hydrophobic surface: 131.148  Hydrophilic surface: 190.163
 
 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


MMs02147520
MAYBRIDGE-ZINC00402869