MMsINC Database Search


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MMsINC code: MMs01268819

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)Nc1ccc(cc1O)C

InChI:

InChI=1/C20H24N2O5S/c1-15-2-8-18(19(23)14-15)21-20(24)9-5-16-3-6-17(7-4-16)28(25,26)22-10-12-27-13-11-22/h2-4,6-8,14,23H,5,9-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2074 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.61527	SlogP: 2.29279	Reactive groups: 0

Topological Properties
Globularity: 0.0288472	Sterimol/B1: 2.97677	Sterimol/B2: 3.14176	Sterimol/B3: 4.781
Sterimol/B4: 5.27148	Sterimol/L: 21.6104

Surface and Volume Properties
Accessible surface: 685.953	Positive charged surface: 453.292	Negative charged surface: 232.662	Volume: 366.125
Hydrophobic surface: 532.626	Hydrophilic surface: 153.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.