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MMsINC code: MMs00236563

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S(CC(=O)N(CC)CC)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0668 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -5.28576	SlogP: 3.5854	Reactive groups: 0

Topological Properties
Globularity: 0.0324077	Sterimol/B1: 2.06552	Sterimol/B2: 3.17763	Sterimol/B3: 4.62968
Sterimol/B4: 9.33235	Sterimol/L: 15.8202

Surface and Volume Properties
Accessible surface: 602.218	Positive charged surface: 398.733	Negative charged surface: 203.485	Volume: 327.875
Hydrophobic surface: 477.767	Hydrophilic surface: 124.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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.