MMsINC Database Search


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MMsINC code: MMs00164473

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1OC)c1ccccc1

InChI:

InChI=1/C20H24N2O4S/c1-26-19-10-6-5-7-17(19)15-21-20(23)16-11-13-22(14-12-16)27(24,25)18-8-3-2-4-9-18/h2-10,16H,11-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5003 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -3.59815	SlogP: 2.6787	Reactive groups: 0

Topological Properties
Globularity: 0.0969643	Sterimol/B1: 2.39284	Sterimol/B2: 4.39558	Sterimol/B3: 5.07941
Sterimol/B4: 7.30343	Sterimol/L: 18.3043

Surface and Volume Properties
Accessible surface: 663.595	Positive charged surface: 428.49	Negative charged surface: 235.106	Volume: 364
Hydrophobic surface: 567.267	Hydrophilic surface: 96.328

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

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Ions/Tautomers related molecules: no related molecules available.