MMsINC Database Search


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MMsINC code: MMs02146496

Type: Neutral
Formula: C₂₀H₁₄N₂S

SMILES:

s1c(cnc1-c1ccncc1)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H14N2S/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-14-22-20(23-19)18-10-12-21-13-11-18/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5989 kcal/mol

Physical Properties
Molecular Weight: 314.412 g/mol	logS: -6.50359	SlogP: 5.5391	Reactive groups: 0

Topological Properties
Globularity: 3.89779e-07	Sterimol/B1: 2.18005	Sterimol/B2: 2.18995	Sterimol/B3: 3.83096
Sterimol/B4: 4.39404	Sterimol/L: 19.499

Surface and Volume Properties
Accessible surface: 569.24	Positive charged surface: 310.879	Negative charged surface: 247.29	Volume: 307.375
Hydrophobic surface: 533.821	Hydrophilic surface: 35.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.