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ENAMINE-ZINC05545707

 MMsINC code: MMs01620710
Type: Tautomer
Formula: C20H18N2S
SMILES:   s1cccc1-c1nc2c(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.444 g/mol  logS: -6.72254  SlogP: 5.69634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230223  Sterimol/B1: 2.32993  Sterimol/B2: 3.15966  Sterimol/B3: 5.8225
  Sterimol/B4: 8.36533  Sterimol/L: 13.2247 
 
 Surface and Volume Properties
  Accessible surface: 549.102  Positive charged surface: 296.576  Negative charged surface: 252.526  Volume: 313.625
  Hydrophobic surface: 518.083  Hydrophilic surface: 31.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01620709
ENAMINE-ZINC05545707