MMsINC Database Search


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

MMsINC code: MMs01277164

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1N1CCOCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C18H22N2O4S/c1-2-24-15-7-9-16(10-8-15)25(21,22)19-17-5-3-4-6-18(17)20-11-13-23-14-12-20/h3-10,19H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.577 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.6432	SlogP: 2.7227	Reactive groups: 0

Topological Properties
Globularity: 0.21288	Sterimol/B1: 3.54561	Sterimol/B2: 3.82776	Sterimol/B3: 6.89943
Sterimol/B4: 7.01493	Sterimol/L: 15.8571

Surface and Volume Properties
Accessible surface: 591.29	Positive charged surface: 397.248	Negative charged surface: 194.041	Volume: 332.25
Hydrophobic surface: 464.225	Hydrophilic surface: 127.065

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: no related molecules available.