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CHEMDIV-ZINC03896511

 MMsINC code: MMs00917968
Type: Tautomer
Formula: C20H18N4S
SMILES:   S(C)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C20H18N4S/c1-14-3-7-16(8-4-14)22-20-19(15-5-9-17(25-2)10-6-15)23-18-13-21-11-12-24(18)20/h3-13,22H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.458 g/mol  logS: -5.82605  SlogP: 5.18472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865187  Sterimol/B1: 2.08556  Sterimol/B2: 2.63478  Sterimol/B3: 4.83597
  Sterimol/B4: 11.014  Sterimol/L: 14.6322 
 
 Surface and Volume Properties
  Accessible surface: 609.112  Positive charged surface: 365.279  Negative charged surface: 243.833  Volume: 336.875
  Hydrophobic surface: 495.737  Hydrophilic surface: 113.375
 
 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:


MMs00917967
CHEMDIV-ZINC03896511