MMsINC Database Search


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

MMsINC code: MMs01462269

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C20H24N2O4S/c1-3-16-5-4-6-18(13-16)21-20(23)17-8-7-15(2)19(14-17)27(24,25)22-9-11-26-12-10-22/h4-8,13-14H,3,9-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.428 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.70952	SlogP: 2.83059	Reactive groups: 0

Topological Properties
Globularity: 0.0280823	Sterimol/B1: 2.22208	Sterimol/B2: 4.29987	Sterimol/B3: 4.93658
Sterimol/B4: 5.75343	Sterimol/L: 19.795

Surface and Volume Properties
Accessible surface: 640.615	Positive charged surface: 407.449	Negative charged surface: 233.166	Volume: 359.75
Hydrophobic surface: 516.467	Hydrophilic surface: 124.148

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.