MMsINC Database Search


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

MMsINC code: MMs01950265

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C19H22N4O2S/c1-14-9-15(2)12-23(11-14)26(24,25)17-6-3-5-16(10-17)18-13-22-8-4-7-20-19(22)21-18/h3-8,10,13-15H,9,11-12H2,1-2H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3514 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -4.52953	SlogP: 3.4033	Reactive groups: 0

Topological Properties
Globularity: 0.100179	Sterimol/B1: 2.53061	Sterimol/B2: 5.14908	Sterimol/B3: 5.85701
Sterimol/B4: 6.67001	Sterimol/L: 16.9142

Surface and Volume Properties
Accessible surface: 611.152	Positive charged surface: 378.083	Negative charged surface: 233.069	Volume: 347
Hydrophobic surface: 423.677	Hydrophilic surface: 187.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.