MMsINC Database Search


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MMsINC code: MMs02156896

Type: Neutral
Formula: C₁₉H₁₄N₂S

SMILES:

s1cc(nc1-c1cc(-n2cccc2)ccc1)-c1ccccc1

InChI:

InChI=1/C19H14N2S/c1-2-7-15(8-3-1)18-14-22-19(20-18)16-9-6-10-17(13-16)21-11-4-5-12-21/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7754 kcal/mol

Physical Properties
Molecular Weight: 302.401 g/mol	logS: -5.49644	SlogP: 5.2678	Reactive groups: 0

Topological Properties
Globularity: 3.5671e-07	Sterimol/B1: 2.18326	Sterimol/B2: 2.18674	Sterimol/B3: 4.62224
Sterimol/B4: 4.86839	Sterimol/L: 18.4124

Surface and Volume Properties
Accessible surface: 554.244	Positive charged surface: 244.326	Negative charged surface: 309.918	Volume: 298.625
Hydrophobic surface: 502.307	Hydrophilic surface: 51.937

Pharmacophoric Properties
Hydrogen bond donors: 0	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.