MMsINC Database Search


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MMsINC code: MMs03766925

Type: Neutral
Formula: C₂₀H₁₆N₄S

SMILES:

s1cccc1\C=N\N=C(\Cc1[nH]c2c(n1)cccc2)/c1ccccc1

InChI:

InChI=1/C20H16N4S/c1-2-7-15(8-3-1)19(24-21-14-16-9-6-12-25-16)13-20-22-17-10-4-5-11-18(17)23-20/h1-12,14H,13H2,(H,22,23)/b21-14+,24-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7074 kcal/mol

Physical Properties
Molecular Weight: 344.442 g/mol	logS: -5.67926	SlogP: 4.69027	Reactive groups: 0

Topological Properties
Globularity: 0.102318	Sterimol/B1: 2.44249	Sterimol/B2: 3.6224	Sterimol/B3: 4.23675
Sterimol/B4: 9.7316	Sterimol/L: 16.0589

Surface and Volume Properties
Accessible surface: 621.352	Positive charged surface: 334.432	Negative charged surface: 286.92	Volume: 331.25
Hydrophobic surface: 555.58	Hydrophilic surface: 65.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.