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CHEMDIV-ZINC03911587

 MMsINC code: MMs00920969
Type: Tautomer
Formula: C20H19N3S
SMILES:   s1c(ccc1C)-c1nc2n(c1Nc1ccccc1C)C(=CC=C2)C
InChI:   InChI=1/C20H19N3S/c1-13-7-4-5-9-16(13)21-20-19(17-12-11-15(3)24-17)22-18-10-6-8-14(2)23(18)20/h4-12,21H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.459 g/mol  logS: -5.34505  SlogP: 5.85964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197753  Sterimol/B1: 2.06195  Sterimol/B2: 2.99105  Sterimol/B3: 6.66856
  Sterimol/B4: 8.56156  Sterimol/L: 14.4518 
 
 Surface and Volume Properties
  Accessible surface: 574.292  Positive charged surface: 324.259  Negative charged surface: 250.033  Volume: 329
  Hydrophobic surface: 551.166  Hydrophilic surface: 23.126
 
 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:


MMs00920968
CHEMDIV-ZINC03911587