MMsINC Database Search


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MMsINC code: MMs03413214

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S\1\C(=C\c2cccnc2)\C(=O)N(/C/1=N\c1ncccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C22H18N4O2S/c1-2-28-18-10-8-17(9-11-18)26-21(27)19(14-16-6-5-12-23-15-16)29-22(26)25-20-7-3-4-13-24-20/h3-15H,2H2,1H3/b19-14-,25-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.736 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -4.89973	SlogP: 4.6839	Reactive groups: 0

Topological Properties
Globularity: 0.0408775	Sterimol/B1: 2.35923	Sterimol/B2: 3.56548	Sterimol/B3: 4.17741
Sterimol/B4: 6.79928	Sterimol/L: 19.1794

Surface and Volume Properties
Accessible surface: 611.527	Positive charged surface: 388.861	Negative charged surface: 222.666	Volume: 364.625
Hydrophobic surface: 471.427	Hydrophilic surface: 140.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.