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CHEMBLOCK-ZINC00104813

 MMsINC code: MMs00498048
Type: Neutral
Formula: C18H21N2S+
SMILES:   S(Cc1ccc(cc1)C(C)C)Cc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C18H20N2S/c1-13(2)15-9-7-14(8-10-15)11-21-12-18-19-16-5-3-4-6-17(16)20-18/h3-10,13H,11-12H2,1-2H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.446 g/mol  logS: -5.84971  SlogP: 5.0716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611521  Sterimol/B1: 3.41085  Sterimol/B2: 4.05024  Sterimol/B3: 4.24052
  Sterimol/B4: 4.33554  Sterimol/L: 18.9459 
 
 Surface and Volume Properties
  Accessible surface: 596.868  Positive charged surface: 397.53  Negative charged surface: 199.338  Volume: 309.125
  Hydrophobic surface: 449.014  Hydrophilic surface: 147.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00498049
CHEMBLOCK-ZINC00104813