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ENAMINE-ZINC05545707

 MMsINC code: MMs01620709
Type: Neutral
Formula: C20H19N2S+
SMILES:   s1cccc1-c1[nH+]c2c(n1Cc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C20H18N2S/c1-14-9-10-15(2)16(12-14)13-22-18-7-4-3-6-17(18)21-20(22)19-8-5-11-23-19/h3-12H,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.452 g/mol  logS: -6.69815  SlogP: 5.11544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368992  Sterimol/B1: 1.97072  Sterimol/B2: 6.3446  Sterimol/B3: 6.92918
  Sterimol/B4: 7.78047  Sterimol/L: 12.2962 
 
 Surface and Volume Properties
  Accessible surface: 573.675  Positive charged surface: 331.154  Negative charged surface: 242.521  Volume: 323.875
  Hydrophobic surface: 534.242  Hydrophilic surface: 39.433
 
 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


MMs01620710
ENAMINE-ZINC05545707