MMsINC Database Search


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

MMsINC code: MMs01395002

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NCc1ccc(OC)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5437 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.56955	SlogP: 2.25482	Reactive groups: 0

Topological Properties
Globularity: 0.0385269	Sterimol/B1: 2.25806	Sterimol/B2: 3.42715	Sterimol/B3: 3.559
Sterimol/B4: 7.65382	Sterimol/L: 21.3267

Surface and Volume Properties
Accessible surface: 658.812	Positive charged surface: 411.279	Negative charged surface: 247.533	Volume: 338.5
Hydrophobic surface: 514.313	Hydrophilic surface: 144.499

Pharmacophoric Properties
Hydrogen bond donors: 2	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.