MMsINC Database Search


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MMsINC code: MMs01465547

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC(C)c2ccccc2)c(cc1)C

InChI:

InChI=1/C20H24N2O4S/c1-15-8-9-18(27(24,25)22-10-12-26-13-11-22)14-19(15)20(23)21-16(2)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2479 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.30508	SlogP: 2.60242	Reactive groups: 0

Topological Properties
Globularity: 0.0858812	Sterimol/B1: 2.25925	Sterimol/B2: 3.8807	Sterimol/B3: 4.3172
Sterimol/B4: 10.1237	Sterimol/L: 16.4556

Surface and Volume Properties
Accessible surface: 646.378	Positive charged surface: 405.007	Negative charged surface: 241.37	Volume: 364
Hydrophobic surface: 536.374	Hydrophilic surface: 110.004

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.