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PUBCHEM-ZINC02571198

 MMsINC code: MMs02902808
Type: Ionized
Formula: C16H22NO2S-
SMILES:   S1C(C)(C)C(NC1c1ccc(cc1)CC(C)C)C(=O)[O-]
InChI:   InChI=1/C16H23NO2S/c1-10(2)9-11-5-7-12(8-6-11)14-17-13(15(18)19)16(3,4)20-14/h5-8,10,13-14,17H,9H2,1-4H3,(H,18,19)/p-1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -5.07712  SlogP: 2.21267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645794  Sterimol/B1: 3.35912  Sterimol/B2: 3.55958  Sterimol/B3: 3.79963
  Sterimol/B4: 5.18685  Sterimol/L: 15.8847 
 
 Surface and Volume Properties
  Accessible surface: 534.217  Positive charged surface: 317.011  Negative charged surface: 217.206  Volume: 295.625
  Hydrophobic surface: 351.131  Hydrophilic surface: 183.086
 
 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:


MMs02902807
PUBCHEM-ZINC02571198