MMsINC Database Search


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MMsINC code: MMs00219357

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CCCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1429 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.01852	SlogP: 2.66887	Reactive groups: 0

Topological Properties
Globularity: 0.0332344	Sterimol/B1: 2.75069	Sterimol/B2: 3.41162	Sterimol/B3: 4.11917
Sterimol/B4: 6.34759	Sterimol/L: 20.8468

Surface and Volume Properties
Accessible surface: 673.454	Positive charged surface: 440.717	Negative charged surface: 232.737	Volume: 363.625
Hydrophobic surface: 564.183	Hydrophilic surface: 109.271

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.