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PUBCHEM-ZINC04491373

MMsINC code: MMs03126105

Type: Neutral
Formula: C20H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1CC)C(=O)NCCCCCC
InChI:   InChI=1/C20H30N2O2S/c1-4-6-7-8-13-21-19(23)17-14-25-18(5-2)22(17)20(24)16-11-9-15(3)10-12-16/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,21,23)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=207.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.538 g/mol  logS: -5.69658  SlogP: 3.98522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025771  Sterimol/B1: 2.73243  Sterimol/B2: 4.12004  Sterimol/B3: 4.80552
  Sterimol/B4: 6.50656  Sterimol/L: 20.5133 
 
 Surface and Volume Properties
  Accessible surface: 666.72  Positive charged surface: 457.839  Negative charged surface: 208.882  Volume: 366.375
  Hydrophobic surface: 538.384  Hydrophilic surface: 128.336
 
 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.