MMsINC Database Search


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MMsINC code: MMs01259600

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4836 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -3.97874	SlogP: 2.69817	Reactive groups: 0

Topological Properties
Globularity: 0.0406148	Sterimol/B1: 2.47817	Sterimol/B2: 3.88067	Sterimol/B3: 3.88544
Sterimol/B4: 6.417	Sterimol/L: 22.1655

Surface and Volume Properties
Accessible surface: 679.94	Positive charged surface: 433.602	Negative charged surface: 246.339	Volume: 374
Hydrophobic surface: 533.009	Hydrophilic surface: 146.931

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.