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PUBCHEM-ZINC05732993

 MMsINC code: MMs03364061
Type: Ionized
Formula: C15H26NO3S-
SMILES:   S(C(C)C)C(NC(=O)C1C(CCC1(C)C)(C)C)C(=O)[O-]
InChI:   InChI=1/C15H27NO3S/c1-9(2)20-12(13(18)19)16-11(17)10-14(3,4)7-8-15(10,5)6/h9-10,12H,7-8H2,1-6H3,(H,16,17)(H,18,19)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.443 g/mol  logS: -4.94661  SlogP: 1.7826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192494  Sterimol/B1: 3.62855  Sterimol/B2: 3.78068  Sterimol/B3: 5.09559
  Sterimol/B4: 5.44055  Sterimol/L: 14.297 
 
 Surface and Volume Properties
  Accessible surface: 533.197  Positive charged surface: 343.772  Negative charged surface: 189.425  Volume: 305
  Hydrophobic surface: 331.915  Hydrophilic surface: 201.282
 
 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:


MMs03364060
PUBCHEM-ZINC05732993