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MMsINC code: MMs01930364

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc3n(CCN(C3)CCc3ccccc3)c2cc1)C

InChI:

InChI=1/C19H22N4O2S/c1-26(24,25)21-16-7-8-18-17(13-16)20-19-14-22(11-12-23(18)19)10-9-15-5-3-2-4-6-15/h2-8,13,21H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8867 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -3.21805	SlogP: 2.99887	Reactive groups: 0

Topological Properties
Globularity: 0.0473701	Sterimol/B1: 2.2964	Sterimol/B2: 2.56047	Sterimol/B3: 5.09355
Sterimol/B4: 5.70445	Sterimol/L: 20.8873

Surface and Volume Properties
Accessible surface: 631.729	Positive charged surface: 392.648	Negative charged surface: 239.081	Volume: 344.625
Hydrophobic surface: 507.496	Hydrophilic surface: 124.233

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

MMs01930365
IBS-ZINC05207206