MMsINC Database Search


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MMsINC code: MMs02760591

Type: Neutral
Formula: C₁₈H₁₂F₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1OCc1cc(F)cc(F)c1)c1cc(F)c(F)cc1

InChI:

InChI=1/C18H12F4N2O3S/c19-12-6-11(7-13(20)8-12)10-27-17-2-1-5-23-18(17)24-28(25,26)14-3-4-15(21)16(22)9-14/h1-9H,10H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1539 kcal/mol

Physical Properties
Molecular Weight: 412.363 g/mol	logS: -5.09804	SlogP: 4.2842	Reactive groups: 0

Topological Properties
Globularity: 0.103805	Sterimol/B1: 2.44143	Sterimol/B2: 3.08514	Sterimol/B3: 5.26244
Sterimol/B4: 8.29764	Sterimol/L: 15.8543

Surface and Volume Properties
Accessible surface: 607.412	Positive charged surface: 277.656	Negative charged surface: 329.756	Volume: 323
Hydrophobic surface: 515.493	Hydrophilic surface: 91.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.