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CHEMDIV-ZINC03896533

 MMsINC code: MMs00917997
Type: Tautomer
Formula: C21H20N4S
SMILES:   S(C)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1c(cccc1C)C
InChI:   InChI=1/C21H20N4S/c1-14-5-4-6-15(2)19(14)24-21-20(16-7-9-17(26-3)10-8-16)23-18-13-22-11-12-25(18)21/h4-13,24H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.485 g/mol  logS: -5.67307  SlogP: 5.49314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157821  Sterimol/B1: 2.27282  Sterimol/B2: 3.70085  Sterimol/B3: 7.31414
  Sterimol/B4: 7.47108  Sterimol/L: 15.3274 
 
 Surface and Volume Properties
  Accessible surface: 605.686  Positive charged surface: 365.269  Negative charged surface: 240.417  Volume: 352.375
  Hydrophobic surface: 503.522  Hydrophilic surface: 102.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00917996
CHEMDIV-ZINC03896533