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PUBCHEM-ZINC04515162

 MMsINC code: MMs03127225
Type: Neutral
Formula: C19H28N2O2S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1ccccc1)C(=O)NCCCCC
InChI:   InChI=1/C19H28N2O2S/c1-4-5-9-12-20-17(22)16-13-24-19(15-10-7-6-8-11-15)21(16)18(23)14(2)3/h6-8,10-11,14,16,19H,4-5,9,12-13H2,1-3H3,(H,20,22)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.511 g/mol  logS: -4.58936  SlogP: 3.6871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16261  Sterimol/B1: 3.87974  Sterimol/B2: 4.85433  Sterimol/B3: 5.6653
  Sterimol/B4: 6.85733  Sterimol/L: 16.2945 
 
 Surface and Volume Properties
  Accessible surface: 633.087  Positive charged surface: 435.038  Negative charged surface: 198.049  Volume: 353.5
  Hydrophobic surface: 497.941  Hydrophilic surface: 135.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.