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MMsINC code: MMs00269783

Type: Neutral
Formula: C₂₀H₂₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CN1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N4O2S/c1-15-5-8-17(9-6-15)27(25,26)22-16-7-10-19-18(13-16)21-20(23(19)2)14-24-11-3-4-12-24/h5-10,13,22H,3-4,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7517 kcal/mol

Physical Properties
Molecular Weight: 384.504 g/mol	logS: -4.09	SlogP: 3.90392	Reactive groups: 0

Topological Properties
Globularity: 0.108724	Sterimol/B1: 2.0911	Sterimol/B2: 3.1459	Sterimol/B3: 4.99324
Sterimol/B4: 8.90818	Sterimol/L: 15.4478

Surface and Volume Properties
Accessible surface: 655.793	Positive charged surface: 442.778	Negative charged surface: 213.015	Volume: 365.25
Hydrophobic surface: 550.598	Hydrophilic surface: 105.195

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00269784
ASINEX-ZINC02348473