MMsINC Database Search


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

MMsINC code: MMs03711056

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1c1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C20H20N2O3S/c1-25-17-8-5-7-16(15-17)20-19-11-6-12-21(19)13-14-22(20)26(23,24)18-9-3-2-4-10-18/h2-12,15,20H,13-14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0575 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -3.52361	SlogP: 3.6525	Reactive groups: 0

Topological Properties
Globularity: 0.12937	Sterimol/B1: 2.40269	Sterimol/B2: 3.10185	Sterimol/B3: 4.38957
Sterimol/B4: 10.8169	Sterimol/L: 13.3034

Surface and Volume Properties
Accessible surface: 573.779	Positive charged surface: 362.718	Negative charged surface: 211.061	Volume: 339.625
Hydrophobic surface: 508.897	Hydrophilic surface: 64.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.