MMsINC Database Search


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MMsINC code: MMs02389275

Type: Neutral
Formula: C₁₉H₂₄N₄S₂

SMILES:

S(CCCCCSC(Nc1ccccc1)=N)C(Nc1ccccc1)=N

InChI:

InChI=1/C19H24N4S2/c20-18(22-16-10-4-1-5-11-16)24-14-8-3-9-15-25-19(21)23-17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H2,20,22)(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5472 kcal/mol

Physical Properties
Molecular Weight: 372.561 g/mol	logS: -6.68591	SlogP: 5.71684	Reactive groups: 0

Topological Properties
Globularity: 0.0206439	Sterimol/B1: 1.307	Sterimol/B2: 3.15638	Sterimol/B3: 3.4252
Sterimol/B4: 8.84184	Sterimol/L: 21.0607

Surface and Volume Properties
Accessible surface: 694.367	Positive charged surface: 451.701	Negative charged surface: 242.666	Volume: 367.125
Hydrophobic surface: 510.382	Hydrophilic surface: 183.985

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.