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PUBCHEM-ZINC04711431

 MMsINC code: MMs03162064
Type: Neutral
Formula: C18H26N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1CCC)C(=O)NC(CC)C
InChI:   InChI=1/C18H26N2O2S/c1-4-9-16-20(18(22)14-10-7-6-8-11-14)15(12-23-16)17(21)19-13(3)5-2/h6-8,10-11,13,15-16H,4-5,9,12H2,1-3H3,(H,19,21)/t13-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.484 g/mol  logS: -4.51943  SlogP: 3.2851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801503  Sterimol/B1: 2.33693  Sterimol/B2: 2.9296  Sterimol/B3: 5.0048
  Sterimol/B4: 7.29532  Sterimol/L: 15.1248 
 
 Surface and Volume Properties
  Accessible surface: 578.801  Positive charged surface: 377.581  Negative charged surface: 201.219  Volume: 337.25
  Hydrophobic surface: 437.284  Hydrophilic surface: 141.517
 
 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.