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PUBCHEM-ZINC04585813

 MMsINC code: MMs03137849
Type: Neutral
Formula: C19H28N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C(C)C)C(=O)NC(CC)C
InChI:   InChI=1/C19H28N2O2S/c1-6-14(5)20-17(22)16-11-24-19(12(2)3)21(16)18(23)15-10-8-7-9-13(15)4/h7-10,12,14,16,19H,6,11H2,1-5H3,(H,20,22)/t14-,16+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.511 g/mol  logS: -4.6799  SlogP: 3.44942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155278  Sterimol/B1: 2.62969  Sterimol/B2: 2.79999  Sterimol/B3: 5.35023
  Sterimol/B4: 7.14695  Sterimol/L: 14.635 
 
 Surface and Volume Properties
  Accessible surface: 588.231  Positive charged surface: 383.704  Negative charged surface: 204.527  Volume: 351.375
  Hydrophobic surface: 451.969  Hydrophilic surface: 136.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.