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CHEMDIV-ZINC03909893

 MMsINC code: MMs00920659
Type: Tautomer
Formula: C19H16ClN3S
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1c(cccc1C)C)c(n2)-c1sccc1
InChI:   InChI=1/C19H16ClN3S/c1-12-5-3-6-13(2)17(12)22-19-18(15-7-4-10-24-15)21-16-9-8-14(20)11-23(16)19/h3-11,22H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.877 g/mol  logS: -5.7168  SlogP: 6.14494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218486  Sterimol/B1: 2.3696  Sterimol/B2: 2.44568  Sterimol/B3: 6.95059
  Sterimol/B4: 8.62901  Sterimol/L: 14.1962 
 
 Surface and Volume Properties
  Accessible surface: 553.414  Positive charged surface: 269.203  Negative charged surface: 284.211  Volume: 327.625
  Hydrophobic surface: 529.96  Hydrophilic surface: 23.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00920658
CHEMDIV-ZINC03909893