MMsINC Database Search


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MMsINC code: MMs01102020

Type: Neutral
Formula: C₁₇H₁₆N₄OS

SMILES:

S=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)NC(=O)CC

InChI:

InChI=1/C17H16N4OS/c1-2-15(22)21-17(23)18-12-9-7-11(8-10-12)16-19-13-5-3-4-6-14(13)20-16/h3-10H,2H2,1H3,(H,19,20)(H2,18,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.783 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -6.36495	SlogP: 3.4529	Reactive groups: 0

Topological Properties
Globularity: 0.0122473	Sterimol/B1: 2.55617	Sterimol/B2: 3.0164	Sterimol/B3: 3.38764
Sterimol/B4: 5.71824	Sterimol/L: 20.4193

Surface and Volume Properties
Accessible surface: 577.531	Positive charged surface: 341.214	Negative charged surface: 236.317	Volume: 300.375
Hydrophobic surface: 407.139	Hydrophilic surface: 170.392

Pharmacophoric Properties
Hydrogen bond donors: 4	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.