MMsINC Database Search


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MMsINC code: MMs02978379

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)NCCOC)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O4S/c1-16-4-8-18(9-5-16)14-22(15-20(23)21-12-13-26-3)27(24,25)19-10-6-17(2)7-11-19/h4-11H,12-15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6248 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.32939	SlogP: 2.52334	Reactive groups: 0

Topological Properties
Globularity: 0.0637317	Sterimol/B1: 2.33561	Sterimol/B2: 3.76538	Sterimol/B3: 3.83971
Sterimol/B4: 11.2872	Sterimol/L: 16.7593

Surface and Volume Properties
Accessible surface: 672.104	Positive charged surface: 460.894	Negative charged surface: 211.211	Volume: 375.125
Hydrophobic surface: 590.21	Hydrophilic surface: 81.894

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.