MMsINC Database Search


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MMsINC code: MMs01966486

Type: Neutral
Formula: C₁₉H₁₈N₄OS

SMILES:

S1\C(=C/c2cccnc2)\C(=O)N=C1N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H18N4OS/c24-18-17(13-15-5-4-8-20-14-15)25-19(21-18)23-11-9-22(10-12-23)16-6-2-1-3-7-16/h1-8,13-14H,9-12H2/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.581 kcal/mol

Physical Properties
Molecular Weight: 350.446 g/mol	logS: -3.69189	SlogP: 2.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0441266	Sterimol/B1: 2.51703	Sterimol/B2: 3.45679	Sterimol/B3: 4.49689
Sterimol/B4: 5.14981	Sterimol/L: 19.5696

Surface and Volume Properties
Accessible surface: 595.446	Positive charged surface: 384.771	Negative charged surface: 210.675	Volume: 327.75
Hydrophobic surface: 467.23	Hydrophilic surface: 128.216

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

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Ions/Tautomers related molecules: no related molecules available.