MMsINC Database Search


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MMsINC code: MMs00236523

Type: Neutral
Formula: C₂₀H₁₅N₄S+

SMILES:

S(Cc1ccc(cc1)C#N)c1ncccc1-c1[nH+]c2c([nH]1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.443 kcal/mol

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

Topological Properties
Globularity: 0.0508408	Sterimol/B1: 3.1893	Sterimol/B2: 3.50698	Sterimol/B3: 3.78223
Sterimol/B4: 9.83372	Sterimol/L: 16.7783

Surface and Volume Properties
Accessible surface: 610.647	Positive charged surface: 366.778	Negative charged surface: 243.869	Volume: 328.875
Hydrophobic surface: 446.47	Hydrophilic surface: 164.177

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

MMs00236524
ASINEX-ZINC01329086