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PUBCHEM-ZINC01997798

 MMsINC code: MMs02840391
Type: Neutral
Formula: C17H27NO2S
SMILES:   S(CCC)c1ccccc1C(OCCCN(CC)CC)=O
InChI:   InChI=1/C17H27NO2S/c1-4-14-21-16-11-8-7-10-15(16)17(19)20-13-9-12-18(5-2)6-3/h7-8,10-11H,4-6,9,12-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.474 g/mol  logS: -4.07107  SlogP: 4.0774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289842  Sterimol/B1: 2.47255  Sterimol/B2: 3.1676  Sterimol/B3: 4.0404
  Sterimol/B4: 8.04141  Sterimol/L: 18.67 
 
 Surface and Volume Properties
  Accessible surface: 629.955  Positive charged surface: 451.587  Negative charged surface: 178.368  Volume: 327.375
  Hydrophobic surface: 509.483  Hydrophilic surface: 120.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02840392
PUBCHEM-ZINC01997798