MMsINC Database Search


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MMsINC code: MMs02140296

Type: Tautomer
Formula: C₂₀H₁₆N₄S

SMILES:

S=C(Nc1ccccc1-c1[nH]c2c(n1)cccc2)Nc1ccccc1

InChI:

InChI=1/C20H16N4S/c25-20(21-14-8-2-1-3-9-14)24-16-11-5-4-10-15(16)19-22-17-12-6-7-13-18(17)23-19/h1-13H,(H,22,23)(H2,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.443 kcal/mol

Physical Properties
Molecular Weight: 344.442 g/mol	logS: -7.57405	SlogP: 5.0388	Reactive groups: 0

Topological Properties
Globularity: 0.0263006	Sterimol/B1: 2.41416	Sterimol/B2: 3.39656	Sterimol/B3: 4.56919
Sterimol/B4: 8.26874	Sterimol/L: 16.0228

Surface and Volume Properties
Accessible surface: 590.528	Positive charged surface: 320.233	Negative charged surface: 270.296	Volume: 326.625
Hydrophobic surface: 498.437	Hydrophilic surface: 92.091

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs02140295
MAYBRIDGE-ZINC00144584