MMsINC Database Search


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MMsINC code: MMs01629087

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)CC(C)c2ccccc2)ccc1

InChI:

InChI=1/C20H24N2O4S/c1-16(17-6-3-2-4-7-17)14-20(23)21-18-8-5-9-19(15-18)27(24,25)22-10-12-26-13-11-22/h2-9,15-16H,10-14H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1153 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.01852	SlogP: 2.8398	Reactive groups: 0

Topological Properties
Globularity: 0.0386105	Sterimol/B1: 2.60434	Sterimol/B2: 4.05812	Sterimol/B3: 4.9757
Sterimol/B4: 6.28825	Sterimol/L: 19.9288

Surface and Volume Properties
Accessible surface: 654.246	Positive charged surface: 422.042	Negative charged surface: 232.204	Volume: 359.625
Hydrophobic surface: 531.52	Hydrophilic surface: 122.726

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

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.