MMsINC Database Search


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MMsINC code: MMs00167843

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.849 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.35477	SlogP: 2.88506	Reactive groups: 0

Topological Properties
Globularity: 0.0258206	Sterimol/B1: 2.86275	Sterimol/B2: 4.16899	Sterimol/B3: 4.87163
Sterimol/B4: 5.33433	Sterimol/L: 18.909

Surface and Volume Properties
Accessible surface: 628.589	Positive charged surface: 386.679	Negative charged surface: 241.91	Volume: 358.25
Hydrophobic surface: 533.274	Hydrophilic surface: 95.315

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.