MMsINC Database Search


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MMsINC code: MMs01501420

Type: Neutral
Formula: C₂₀H₂₃FN₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc(F)ccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C20H23FN2O5S/c1-2-27-17-6-8-19(9-7-17)29(25,26)23-12-10-22(11-13-23)20(24)15-28-18-5-3-4-16(21)14-18/h3-9,14H,2,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4457 kcal/mol

Physical Properties
Molecular Weight: 422.477 g/mol	logS: -4.03115	SlogP: 2.1363	Reactive groups: 0

Topological Properties
Globularity: 0.0672977	Sterimol/B1: 2.45134	Sterimol/B2: 3.04096	Sterimol/B3: 5.39328
Sterimol/B4: 7.81388	Sterimol/L: 20.7302

Surface and Volume Properties
Accessible surface: 687.476	Positive charged surface: 416.834	Negative charged surface: 270.642	Volume: 377.125
Hydrophobic surface: 562.155	Hydrophilic surface: 125.321

Pharmacophoric Properties
Hydrogen bond donors: 0	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.