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PUBCHEM-ZINC05978092

 MMsINC code: MMs03473452
Type: Neutral
Formula: C18H31NOS2
SMILES:   S1CCSC12C1CC(CC2CCC1)C(=O)NCCCCCC
InChI:   InChI=1/C18H31NOS2/c1-2-3-4-5-9-19-17(20)14-12-15-7-6-8-16(13-14)18(15)21-10-11-22-18/h14-16H,2-13H2,1H3,(H,19,20)/t14-,15+,16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.584 g/mol  logS: -5.55543  SlogP: 4.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613773  Sterimol/B1: 3.691  Sterimol/B2: 4.52938  Sterimol/B3: 4.89427
  Sterimol/B4: 5.2657  Sterimol/L: 18.3251 
 
 Surface and Volume Properties
  Accessible surface: 610.275  Positive charged surface: 473.178  Negative charged surface: 137.097  Volume: 341
  Hydrophobic surface: 507.847  Hydrophilic surface: 102.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.