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MAYBRIDGE-ZINC04347826

 MMsINC code: MMs02170233
Type: Ionized
Formula: C14H19N2O2S-
SMILES:   S1C(C)(C)C(NC1c1ccc(N(C)C)cc1)C(=O)[O-]
InChI:   InChI=1/C14H20N2O2S/c1-14(2)11(13(17)18)15-12(19-14)9-5-7-10(8-6-9)16(3)4/h5-8,11-12,15H,1-4H3,(H,17,18)/p-1/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.384 g/mol  logS: -2.98495  SlogP: 1.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686599  Sterimol/B1: 2.77467  Sterimol/B2: 3.71793  Sterimol/B3: 4.42398
  Sterimol/B4: 5.64031  Sterimol/L: 15.0037 
 
 Surface and Volume Properties
  Accessible surface: 504.247  Positive charged surface: 325.839  Negative charged surface: 178.408  Volume: 273.375
  Hydrophobic surface: 359.335  Hydrophilic surface: 144.912
 
 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:


MMs02170232
MAYBRIDGE-ZINC04347826