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NCID-ZINC01656318

 MMsINC code: MMs02294823
Type: Neutral
Formula: C17H27NO2S
SMILES:   S(CCCN1CCOCC1)c1ccc(OCCCC)cc1
InChI:   InChI=1/C17H27NO2S/c1-2-3-12-20-16-5-7-17(8-6-16)21-15-4-9-18-10-13-19-14-11-18/h5-8H,2-4,9-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.474 g/mol  logS: -3.892  SlogP: 3.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180617  Sterimol/B1: 2.52928  Sterimol/B2: 3.07655  Sterimol/B3: 3.14452
  Sterimol/B4: 7.32374  Sterimol/L: 20.372 
 
 Surface and Volume Properties
  Accessible surface: 623.668  Positive charged surface: 471.878  Negative charged surface: 151.79  Volume: 321.375
  Hydrophobic surface: 544.536  Hydrophilic surface: 79.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02294824
NCID-ZINC01656318