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MMsINC code: MMs01683705

Type: Neutral
Formula: C₂₀H₂₃FN₂O₅S

SMILES:

S(=O)(=O)(NCC(N1CCOCC1)c1ccc(F)cc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C20H23FN2O5S/c21-16-3-1-15(2-4-16)18(23-7-9-26-10-8-23)14-22-29(24,25)17-5-6-19-20(13-17)28-12-11-27-19/h1-6,13,18,22H,7-12,14H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.731 kcal/mol

Physical Properties
Molecular Weight: 422.477 g/mol	logS: -3.72471	SlogP: 2.0442	Reactive groups: 0

Topological Properties
Globularity: 0.174003	Sterimol/B1: 4.18223	Sterimol/B2: 4.66509	Sterimol/B3: 5.87407
Sterimol/B4: 6.85061	Sterimol/L: 14.963

Surface and Volume Properties
Accessible surface: 637.121	Positive charged surface: 421.36	Negative charged surface: 215.761	Volume: 364.625
Hydrophobic surface: 528.535	Hydrophilic surface: 108.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01683706
ENAMINE-ZINC06602517