MMsINC Database Search


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MMsINC code: MMs01509082

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9344 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.75082	SlogP: 3.0832	Reactive groups: 0

Topological Properties
Globularity: 0.0731589	Sterimol/B1: 3.36766	Sterimol/B2: 3.92528	Sterimol/B3: 4.22827
Sterimol/B4: 7.28364	Sterimol/L: 17.0203

Surface and Volume Properties
Accessible surface: 640.827	Positive charged surface: 405.842	Negative charged surface: 234.985	Volume: 362.125
Hydrophobic surface: 506.228	Hydrophilic surface: 134.599

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.