MMsINC Database Search


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MMsINC code: MMs00236843

Type: Neutral
Formula: C₂₀H₁₅N₄S+

SMILES:

S(Cc1ccccc1C#N)c1ncc(cc1)-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C20H14N4S/c21-11-14-5-1-2-6-16(14)13-25-19-10-9-15(12-22-19)20-23-17-7-3-4-8-18(17)24-20/h1-10,12H,13H2,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0266 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -6.6592	SlogP: 4.47438	Reactive groups: 0

Topological Properties
Globularity: 0.0390357	Sterimol/B1: 2.40392	Sterimol/B2: 3.90967	Sterimol/B3: 4.64489
Sterimol/B4: 6.55145	Sterimol/L: 20.44

Surface and Volume Properties
Accessible surface: 616.217	Positive charged surface: 354.811	Negative charged surface: 261.407	Volume: 329.875
Hydrophobic surface: 442.217	Hydrophilic surface: 174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00236844
ASINEX-ZINC01329787