MMsINC Database Search


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MMsINC code: MMs03169349

Type: Neutral
Formula: C₁₉H₁₄N₂S

SMILES:

Sc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1

InChI:

InChI=1/C19H14N2S/c22-14-11-9-13(10-12-14)20-19-15-5-1-3-7-17(15)21-18-8-4-2-6-16(18)19/h1-12,22H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2649 kcal/mol

Physical Properties
Molecular Weight: 302.401 g/mol	logS: -6.4584	SlogP: 5.4203	Reactive groups: 0

Topological Properties
Globularity: 0.155121	Sterimol/B1: 2.45931	Sterimol/B2: 3.36687	Sterimol/B3: 4.51149
Sterimol/B4: 9.64666	Sterimol/L: 13.4706

Surface and Volume Properties
Accessible surface: 530.954	Positive charged surface: 278.211	Negative charged surface: 247.017	Volume: 290.75
Hydrophobic surface: 437.996	Hydrophilic surface: 92.958

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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Ions/Tautomers related molecules: no related molecules available.