MMsINC Database Search


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MMsINC code: MMs01496356

Type: Neutral
Formula: C₁₉H₂₀FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(OCCOc2ccccc2)=O)c(F)cc1

InChI:

InChI=1/C19H20FNO6S/c20-18-7-6-16(28(23,24)21-8-10-25-11-9-21)14-17(18)19(22)27-13-12-26-15-4-2-1-3-5-15/h1-7,14H,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6283 kcal/mol

Physical Properties
Molecular Weight: 409.434 g/mol	logS: -4.11135	SlogP: 2.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0888654	Sterimol/B1: 2.78716	Sterimol/B2: 3.58415	Sterimol/B3: 4.2579
Sterimol/B4: 9.15008	Sterimol/L: 16.2499

Surface and Volume Properties
Accessible surface: 671.651	Positive charged surface: 421.303	Negative charged surface: 250.348	Volume: 353.75
Hydrophobic surface: 563.776	Hydrophilic surface: 107.875

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.