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MMsINC code: MMs01930775

Type: Neutral
Formula: C₁₉H₂₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1cc2nc3n(CCN(C3)CCOC)c2cc1)c1ccccc1

InChI:

InChI=1/C19H22N4O3S/c1-26-12-11-22-9-10-23-18-8-7-15(13-17(18)20-19(23)14-22)21-27(24,25)16-5-3-2-4-6-16/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)=72.0223 kcal/mol

Physical Properties
Molecular Weight: 386.476 g/mol	logS: -3.35518	SlogP: 2.8319	Reactive groups: 0

Topological Properties
Globularity: 0.0836354	Sterimol/B1: 2.44577	Sterimol/B2: 3.68151	Sterimol/B3: 4.26304
Sterimol/B4: 7.6588	Sterimol/L: 16.4045

Surface and Volume Properties
Accessible surface: 638.748	Positive charged surface: 440.847	Negative charged surface: 197.901	Volume: 354.625
Hydrophobic surface: 520.376	Hydrophilic surface: 118.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01930776
IBS-ZINC05207903