MMsINC Database Search


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MMsINC code: MMs01444279

Type: Neutral
Formula: C₁₉H₁₈N₄OS

SMILES:

S1C=C(NN=C1NCc1ccc(OC)cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N4OS/c1-24-14-8-6-13(7-9-14)10-21-19-23-22-18(12-25-19)16-11-20-17-5-3-2-4-15(16)17/h2-9,11-12,20,22H,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3411 kcal/mol

Physical Properties
Molecular Weight: 350.446 g/mol	logS: -4.37034	SlogP: 4.1385	Reactive groups: 0

Topological Properties
Globularity: 0.033089	Sterimol/B1: 2.34638	Sterimol/B2: 3.70787	Sterimol/B3: 4.84948
Sterimol/B4: 5.79022	Sterimol/L: 20.4695

Surface and Volume Properties
Accessible surface: 618.651	Positive charged surface: 357.927	Negative charged surface: 254.969	Volume: 329.375
Hydrophobic surface: 460.797	Hydrophilic surface: 157.854

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.