MMsINC Database Search


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MMsINC code: MMs01358887

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NC1CCCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C20H24N2O4S/c1-2-26-18-11-13-19(14-12-18)27(24,25)22-17-9-7-15(8-10-17)20(23)21-16-5-3-4-6-16/h7-14,16,22H,2-6H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1149 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.52636	SlogP: 3.5585	Reactive groups: 0

Topological Properties
Globularity: 0.0530421	Sterimol/B1: 2.25004	Sterimol/B2: 3.59746	Sterimol/B3: 3.70674
Sterimol/B4: 9.32925	Sterimol/L: 19.1276

Surface and Volume Properties
Accessible surface: 665.684	Positive charged surface: 422.983	Negative charged surface: 242.701	Volume: 363.125
Hydrophobic surface: 517.324	Hydrophilic surface: 148.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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.