MMsINC Database Search


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MMsINC code: MMs01432794

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C20H24N2O4S/c23-20(21-11-5-8-17-6-2-1-3-7-17)18-9-4-10-19(16-18)27(24,25)22-12-14-26-15-13-22/h1-4,6-7,9-10,16H,5,8,11-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8544 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -3.76719	SlogP: 2.07007	Reactive groups: 0

Topological Properties
Globularity: 0.0417864	Sterimol/B1: 3.34828	Sterimol/B2: 4.63833	Sterimol/B3: 5.10452
Sterimol/B4: 5.16969	Sterimol/L: 20.8395

Surface and Volume Properties
Accessible surface: 671.329	Positive charged surface: 427.539	Negative charged surface: 243.79	Volume: 364.625
Hydrophobic surface: 559.684	Hydrophilic surface: 111.645

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.