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MMsINC code: MMs01685551

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S(CC(=O)NC(C)C)c1ccccc1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20N4O2S/c1-12(2)20-17(24)11-26-16-10-6-3-7-13(16)18(25)23-19-21-14-8-4-5-9-15(14)22-19/h3-10,12H,11H2,1-2H3,(H,20,24)(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1273 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -6.2247	SlogP: 3.4319	Reactive groups: 0

Topological Properties
Globularity: 0.0151461	Sterimol/B1: 2.49445	Sterimol/B2: 4.07327	Sterimol/B3: 4.13303
Sterimol/B4: 8.97513	Sterimol/L: 19.196

Surface and Volume Properties
Accessible surface: 657.741	Positive charged surface: 395.4	Negative charged surface: 262.341	Volume: 346.125
Hydrophobic surface: 460.823	Hydrophilic surface: 196.918

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.