MMsINC Database Search


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MMsINC code: MMs01686575

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H26N2O4S/c1-4-22(5-2)27(24,25)19-13-9-17(10-14-19)21-20(23)15-8-16-6-11-18(26-3)12-7-16/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6152 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -3.91662	SlogP: 3.29697	Reactive groups: 0

Topological Properties
Globularity: 0.0344566	Sterimol/B1: 2.21939	Sterimol/B2: 2.70357	Sterimol/B3: 5.62501
Sterimol/B4: 6.05273	Sterimol/L: 22.2547

Surface and Volume Properties
Accessible surface: 679.896	Positive charged surface: 444.073	Negative charged surface: 235.823	Volume: 376.875
Hydrophobic surface: 532.128	Hydrophilic surface: 147.768

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.