MMsINC Database Search


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MMsINC code: MMs00592514

Type: Neutral
Formula: C₂₀H₁₄N₂S

SMILES:

s1c(c(nc1-c1ccncc1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5544 kcal/mol

Physical Properties
Molecular Weight: 314.412 g/mol	logS: -6.47239	SlogP: 5.5391	Reactive groups: 0

Topological Properties
Globularity: 0.048861	Sterimol/B1: 2.6237	Sterimol/B2: 2.77728	Sterimol/B3: 3.6591
Sterimol/B4: 8.88882	Sterimol/L: 14.9167

Surface and Volume Properties
Accessible surface: 550.294	Positive charged surface: 325.778	Negative charged surface: 224.515	Volume: 306.125
Hydrophobic surface: 522.487	Hydrophilic surface: 27.807

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.