MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00861977

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CN1CCCC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1454 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -3.61608	SlogP: 3.5955	Reactive groups: 0

Topological Properties
Globularity: 0.0924201	Sterimol/B1: 2.24364	Sterimol/B2: 3.6808	Sterimol/B3: 5.54372
Sterimol/B4: 6.00459	Sterimol/L: 17.1496

Surface and Volume Properties
Accessible surface: 611.128	Positive charged surface: 399.725	Negative charged surface: 211.403	Volume: 347
Hydrophobic surface: 497.163	Hydrophilic surface: 113.965

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00861978
CHEMDIV-ZINC01060243