MMsINC Database Search


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MMsINC code: MMs01241971

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C20H24N2O4S/c1-14-6-4-5-7-19(14)20(23)21-17-8-10-18(11-9-17)27(24,25)22-12-15(2)26-16(3)13-22/h4-11,15-16H,12-13H2,1-3H3,(H,21,23)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.303 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.68825	SlogP: 3.04522	Reactive groups: 0

Topological Properties
Globularity: 0.0549563	Sterimol/B1: 2.9158	Sterimol/B2: 3.75676	Sterimol/B3: 4.92204
Sterimol/B4: 6.44097	Sterimol/L: 19.1693

Surface and Volume Properties
Accessible surface: 652.459	Positive charged surface: 398.485	Negative charged surface: 253.974	Volume: 359.875
Hydrophobic surface: 520.407	Hydrophilic surface: 132.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.