MMsINC Database Search


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MMsINC code: MMs02146499

Type: Neutral
Formula: C₂₀H₁₄N₂S

SMILES:

s1cc(nc1-c1cccnc1)-c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2671 kcal/mol

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

Topological Properties
Globularity: 3.36479e-07	Sterimol/B1: 2.18374	Sterimol/B2: 2.18626	Sterimol/B3: 3.51614
Sterimol/B4: 5.74107	Sterimol/L: 19.0281

Surface and Volume Properties
Accessible surface: 566.08	Positive charged surface: 281.235	Negative charged surface: 273.774	Volume: 310.625
Hydrophobic surface: 537.38	Hydrophilic surface: 28.7

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.