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MAYBRIDGE-ZINC04336052

 MMsINC code: MMs02168385
Type: Ionized
Formula: C8H14NO2S-
SMILES:   S1CC(NC1C(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C8H15NO2S/c1-8(2,3)7-9-5(4-12-7)6(10)11/h5,7,9H,4H2,1-3H3,(H,10,11)/p-1/t5-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -1.56774  SlogP: -0.1865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215861  Sterimol/B1: 2.08299  Sterimol/B2: 3.27163  Sterimol/B3: 4.45474
  Sterimol/B4: 4.82247  Sterimol/L: 11.2939 
 
 Surface and Volume Properties
  Accessible surface: 367.855  Positive charged surface: 220.807  Negative charged surface: 147.048  Volume: 180.25
  Hydrophobic surface: 200.957  Hydrophilic surface: 166.898
 
 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:


MMs02168384
MAYBRIDGE-ZINC04336052