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PUBCHEM-ZINC03622757

 MMsINC code: MMs03024786
Type: Ionized
Formula: C18H21N2S+
SMILES:   s1c2c(c3c1cccc3)cccc2C[NH+]1CCN(CC1)C
InChI:   InChI=1/C18H20N2S/c1-19-9-11-20(12-10-19)13-14-5-4-7-16-15-6-2-3-8-17(15)21-18(14)16/h2-8H,9-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.446 g/mol  logS: -4.62578  SlogP: 2.6512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889469  Sterimol/B1: 2.28882  Sterimol/B2: 2.95016  Sterimol/B3: 4.7742
  Sterimol/B4: 7.03791  Sterimol/L: 16.0832 
 
 Surface and Volume Properties
  Accessible surface: 536.85  Positive charged surface: 375.999  Negative charged surface: 149.627  Volume: 304
  Hydrophobic surface: 515.025  Hydrophilic surface: 21.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03024785
PUBCHEM-ZINC03622757