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MMsINC code: MMs01015583

Type: Tautomer
Formula: C₁₈H₂₀N₄OS

SMILES:

S(C(CC)C(=O)Nc1c(cccc1C)C)c1nc2-c(n1)c[nH]cc2

InChI:

InChI=1/C18H20N4OS/c1-4-15(17(23)22-16-11(2)6-5-7-12(16)3)24-18-20-13-8-9-19-10-14(13)21-18/h5-10,15,19H,4H2,1-3H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.05 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -5.01593	SlogP: 4.03574	Reactive groups: 0

Topological Properties
Globularity: 0.159722	Sterimol/B1: 2.28419	Sterimol/B2: 3.39504	Sterimol/B3: 4.92317
Sterimol/B4: 10.353	Sterimol/L: 14.091

Surface and Volume Properties
Accessible surface: 582.276	Positive charged surface: 330.21	Negative charged surface: 252.065	Volume: 326.5
Hydrophobic surface: 462.873	Hydrophilic surface: 119.403

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01015582
CHEMDIV-ZINC06752379