MMsINC Database Search


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

MMsINC code: MMs01316344

Type: Neutral
Formula: C₂₂H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)NCCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C22H25N3O5S/c26-22(23-10-9-17-15-24-21-4-2-1-3-20(17)21)16-30-18-5-7-19(8-6-18)31(27,28)25-11-13-29-14-12-25/h1-8,15,24H,9-14,16H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3633 kcal/mol

Physical Properties
Molecular Weight: 443.524 g/mol	logS: -3.93214	SlogP: 1.92647	Reactive groups: 0

Topological Properties
Globularity: 0.0288966	Sterimol/B1: 2.49513	Sterimol/B2: 3.08957	Sterimol/B3: 4.57789
Sterimol/B4: 6.33085	Sterimol/L: 23.1719

Surface and Volume Properties
Accessible surface: 739.935	Positive charged surface: 476.029	Negative charged surface: 259.186	Volume: 405.5
Hydrophobic surface: 564.79	Hydrophilic surface: 175.145

Pharmacophoric Properties
Hydrogen bond donors: 2	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.