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ENAMINE-ZINC04218257

 MMsINC code: MMs01535166
Type: Neutral
Formula: C14H18NS+
SMILES:   s1cccc1C([NH3+])c1ccc(cc1)C(C)C
InChI:   InChI=1/C14H17NS/c1-10(2)11-5-7-12(8-6-11)14(15)13-4-3-9-16-13/h3-10,14H,15H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.371 g/mol  logS: -4.10434  SlogP: 3.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128981  Sterimol/B1: 2.82628  Sterimol/B2: 3.85784  Sterimol/B3: 4.57619
  Sterimol/B4: 4.80626  Sterimol/L: 13.6841 
 
 Surface and Volume Properties
  Accessible surface: 480.939  Positive charged surface: 301.691  Negative charged surface: 179.248  Volume: 247.375
  Hydrophobic surface: 385.599  Hydrophilic surface: 95.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01535167
ENAMINE-ZINC04218257