MMsINC Database Search


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MMsINC code: MMs01663862

Type: Neutral
Formula: C₁₆H₁₁F₂NO₃S

SMILES:

s1c2c(nc1COC(=O)c1cc(OC(F)F)ccc1)cccc2

InChI:

InChI=1/C16H11F2NO3S/c17-16(18)22-11-5-3-4-10(8-11)15(20)21-9-14-19-12-6-1-2-7-13(12)23-14/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7035 kcal/mol

Physical Properties
Molecular Weight: 335.33 g/mol	logS: -4.18569	SlogP: 4.941	Reactive groups: 0

Topological Properties
Globularity: 0.0379374	Sterimol/B1: 3.03273	Sterimol/B2: 3.25972	Sterimol/B3: 4.79354
Sterimol/B4: 5.38845	Sterimol/L: 18.5046

Surface and Volume Properties
Accessible surface: 557.459	Positive charged surface: 270.204	Negative charged surface: 287.255	Volume: 278.375
Hydrophobic surface: 404.933	Hydrophilic surface: 152.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.