MMsINC Database Search


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

MMsINC code: MMs01307624

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5618 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -3.8767	SlogP: 2.45217	Reactive groups: 0

Topological Properties
Globularity: 0.0409566	Sterimol/B1: 3.13102	Sterimol/B2: 3.40187	Sterimol/B3: 4.29939
Sterimol/B4: 5.69945	Sterimol/L: 21.4498

Surface and Volume Properties
Accessible surface: 683.753	Positive charged surface: 446.656	Negative charged surface: 237.096	Volume: 363.5
Hydrophobic surface: 570.492	Hydrophilic surface: 113.261

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.