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ENAMINE-ZINC04218252

 MMsINC code: MMs01535156
Type: Neutral
Formula: C15H20NS+
SMILES:   s1cccc1C([NH3+])c1ccc(cc1)C(CC)C
InChI:   InChI=1/C15H19NS/c1-3-11(2)12-6-8-13(9-7-12)15(16)14-5-4-10-17-14/h4-11,15H,3,16H2,1-2H3/p+1/t11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -4.61956  SlogP: 3.6884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103879  Sterimol/B1: 3.22019  Sterimol/B2: 4.09131  Sterimol/B3: 4.33941
  Sterimol/B4: 4.53593  Sterimol/L: 14.6563 
 
 Surface and Volume Properties
  Accessible surface: 508.363  Positive charged surface: 324.891  Negative charged surface: 183.472  Volume: 265
  Hydrophobic surface: 411.207  Hydrophilic surface: 97.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01535157
ENAMINE-ZINC04218252