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MMsINC code: MMs03454494

Type: Neutral
Formula: C₁₉H₂₄N₄O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)N2CCN(CC2)c2cccc(C)c2C)cc1

InChI:

InChI=1/C19H24N4O2S2/c1-14-4-3-5-18(15(14)2)22-10-12-23(13-11-22)19(26)21-16-6-8-17(9-7-16)27(20,24)25/h3-9H,10-13H2,1-2H3,(H,21,26)(H2,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.037 kcal/mol

Physical Properties
Molecular Weight: 404.559 g/mol	logS: -5.50737	SlogP: 2.46984	Reactive groups: 0

Topological Properties
Globularity: 0.0845453	Sterimol/B1: 2.94228	Sterimol/B2: 3.76287	Sterimol/B3: 4.08579
Sterimol/B4: 8.33038	Sterimol/L: 17.8789

Surface and Volume Properties
Accessible surface: 658.329	Positive charged surface: 376.904	Negative charged surface: 281.424	Volume: 369.125
Hydrophobic surface: 434.191	Hydrophilic surface: 224.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03454495
PUBCHEM-ZINC05941971