MMsINC Database Search


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MMsINC code: MMs01031998

Type: Neutral
Formula: C₁₉H₁₃F₂NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)Nc1cc(F)ccc1F)cccc3C

InChI:

InChI=1/C19H13F2NO2S/c1-10-3-2-4-15-17(10)18-11(9-24-15)7-16(25-18)19(23)22-14-8-12(20)5-6-13(14)21/h2-8H,9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.679 kcal/mol

Physical Properties
Molecular Weight: 357.38 g/mol	logS: -6.79338	SlogP: 5.41282	Reactive groups: 0

Topological Properties
Globularity: 0.0178835	Sterimol/B1: 2.17163	Sterimol/B2: 2.207	Sterimol/B3: 3.33715
Sterimol/B4: 7.51413	Sterimol/L: 17.9627

Surface and Volume Properties
Accessible surface: 560.859	Positive charged surface: 285.456	Negative charged surface: 275.403	Volume: 304.75
Hydrophobic surface: 497.566	Hydrophilic surface: 63.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.