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ASINEX-ZINC04997842

 MMsINC code: MMs00427114
Type: Neutral
Formula: C14H18NS+
SMILES:   s1c(ccc1C)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C14H17NS/c1-11-8-9-14(16-11)10-15-12(2)13-6-4-3-5-7-13/h3-9,12,15H,10H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.371 g/mol  logS: -3.31616  SlogP: 3.24302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105986  Sterimol/B1: 2.41035  Sterimol/B2: 3.59834  Sterimol/B3: 4.10903
  Sterimol/B4: 6.68835  Sterimol/L: 14.0031 
 
 Surface and Volume Properties
  Accessible surface: 489.379  Positive charged surface: 291.684  Negative charged surface: 197.695  Volume: 247.875
  Hydrophobic surface: 452.357  Hydrophilic surface: 37.022
 
 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


MMs00427115
ASINEX-ZINC04997842