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CHEMDIV-ZINC06895148

 MMsINC code: MMs01057223
Type: Neutral
Formula: C17H24NS+
SMILES:   s1cc(C[NH+](Cc2ccccc2)CC)c(CC)c1C
InChI:   InChI=1/C17H23NS/c1-4-17-14(3)19-13-16(17)12-18(5-2)11-15-9-7-6-8-10-15/h6-10,13H,4-5,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.452 g/mol  logS: -3.96988  SlogP: 3.75669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104166  Sterimol/B1: 2.60971  Sterimol/B2: 2.91428  Sterimol/B3: 4.04229
  Sterimol/B4: 7.2872  Sterimol/L: 14.8196 
 
 Surface and Volume Properties
  Accessible surface: 518.171  Positive charged surface: 321.745  Negative charged surface: 196.425  Volume: 303.25
  Hydrophobic surface: 467.322  Hydrophilic surface: 50.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01057224
CHEMDIV-ZINC06895148