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CHEMDIV-ZINC04913525

 MMsINC code: MMs00965636
Type: Tautomer
Formula: C22H21N3S
SMILES:   S(Cc1cc(ccc1)C)c1nc2c(n1Cc1cc(ccc1)C)cncc2
InChI:   InChI=1/C22H21N3S/c1-16-5-3-7-18(11-16)14-25-21-13-23-10-9-20(21)24-22(25)26-15-19-8-4-6-17(2)12-19/h3-13H,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.497 g/mol  logS: -6.54723  SlogP: 5.92154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076353  Sterimol/B1: 3.28538  Sterimol/B2: 3.45886  Sterimol/B3: 4.1967
  Sterimol/B4: 8.99147  Sterimol/L: 16.8159 
 
 Surface and Volume Properties
  Accessible surface: 646.774  Positive charged surface: 408.849  Negative charged surface: 237.925  Volume: 361.5
  Hydrophobic surface: 577.267  Hydrophilic surface: 69.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00965635
CHEMDIV-ZINC04913525