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PUBCHEM-ZINC02571198

 MMsINC code: MMs02902807
Type: Neutral
Formula: C16H23NO2S
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)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.431 g/mol  logS: -4.81667  SlogP: 3.54737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599195  Sterimol/B1: 2.77265  Sterimol/B2: 3.5644  Sterimol/B3: 4.05613
  Sterimol/B4: 4.70414  Sterimol/L: 15.6568 
 
 Surface and Volume Properties
  Accessible surface: 538.42  Positive charged surface: 335.38  Negative charged surface: 203.04  Volume: 294.625
  Hydrophobic surface: 342.793  Hydrophilic surface: 195.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02902808
PUBCHEM-ZINC02571198