MMsINC Database Search


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

MMsINC code: MMs01666044

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(nc1)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C17H21N3O4S/c1-3-20(4-2)25(21,22)14-6-8-17(18-12-14)19-13-5-7-15-16(11-13)24-10-9-23-15/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1314 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.8759	SlogP: 2.6269	Reactive groups: 0

Topological Properties
Globularity: 0.0672522	Sterimol/B1: 2.16609	Sterimol/B2: 2.74806	Sterimol/B3: 5.79825
Sterimol/B4: 6.75687	Sterimol/L: 17.6365

Surface and Volume Properties
Accessible surface: 603.057	Positive charged surface: 406.035	Negative charged surface: 197.022	Volume: 329.5
Hydrophobic surface: 457.91	Hydrophilic surface: 145.147

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.