MMsINC Database Search


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

MMsINC code: MMs00226837

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(C)C)c1cc(ccc1OC)C)C

InChI:

InChI=1/C20H26N2O4S/c1-14(2)16-7-9-17(10-8-16)21-20(23)13-22(27(5,24)25)18-12-15(3)6-11-19(18)26-4/h6-12,14H,13H2,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.531 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -5.32353	SlogP: 3.53172	Reactive groups: 0

Topological Properties
Globularity: 0.105578	Sterimol/B1: 2.49206	Sterimol/B2: 3.35061	Sterimol/B3: 6.25854
Sterimol/B4: 7.07995	Sterimol/L: 17.5011

Surface and Volume Properties
Accessible surface: 663.231	Positive charged surface: 435.467	Negative charged surface: 227.764	Volume: 372.875
Hydrophobic surface: 541.385	Hydrophilic surface: 121.846

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.