MMsINC Database Search


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

MMsINC code: MMs00228348

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc(ccc1C)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C20H24N2O4S/c1-14-8-10-22(11-9-14)27(25,26)19-12-16(7-6-15(19)2)20(24)21-17-4-3-5-18(23)13-17/h3-7,12-14,23H,8-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3902 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.33632	SlogP: 3.37352	Reactive groups: 0

Topological Properties
Globularity: 0.111195	Sterimol/B1: 2.80671	Sterimol/B2: 3.06221	Sterimol/B3: 6.05792
Sterimol/B4: 7.21055	Sterimol/L: 17.2644

Surface and Volume Properties
Accessible surface: 624.448	Positive charged surface: 380.871	Negative charged surface: 243.577	Volume: 355.875
Hydrophobic surface: 461.009	Hydrophilic surface: 163.439

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.