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PUBCHEM-ZINC02490413

 MMsINC code: MMs02889350
Type: Ionized
Formula: C16H26NOS+
SMILES:   S(CCCC[NH+]1CCCCCC1)c1ccc(O)cc1
InChI:   InChI=1/C16H25NOS/c18-15-7-9-16(10-8-15)19-14-6-5-13-17-11-3-1-2-4-12-17/h7-10,18H,1-6,11-14H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.456 g/mol  logS: -3.27729  SlogP: 2.7234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565802  Sterimol/B1: 2.36733  Sterimol/B2: 4.16826  Sterimol/B3: 4.37217
  Sterimol/B4: 4.66223  Sterimol/L: 17.8904 
 
 Surface and Volume Properties
  Accessible surface: 565.908  Positive charged surface: 416.14  Negative charged surface: 149.768  Volume: 301.375
  Hydrophobic surface: 465.534  Hydrophilic surface: 100.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02889349
PUBCHEM-ZINC02490413