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CHEMDIV-ZINC04921839

 MMsINC code: MMs00967895
Type: Tautomer
Formula: C19H17N3S
SMILES:   s1c(ccc1C)-c1nc2n(C=CC=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C19H17N3S/c1-13-6-9-15(10-7-13)20-19-18(16-11-8-14(2)23-16)21-17-5-3-4-12-22(17)19/h3-12,20H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -5.35234  SlogP: 5.46954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11569  Sterimol/B1: 2.21413  Sterimol/B2: 2.67212  Sterimol/B3: 4.98134
  Sterimol/B4: 11.0521  Sterimol/L: 13.011 
 
 Surface and Volume Properties
  Accessible surface: 576.017  Positive charged surface: 328.811  Negative charged surface: 247.206  Volume: 316.25
  Hydrophobic surface: 541.373  Hydrophilic surface: 34.644
 
 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:


MMs00967894
CHEMDIV-ZINC04921839