MMsINC Database Search


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MMsINC code: MMs00881606

Type: Neutral
Formula: C₁₈H₉F₂NO₃S

SMILES:

s1c-2c(cc1C(=O)Nc1ccc(F)cc1F)C(Oc1c-2cccc1)=O

InChI:

InChI=1/C18H9F2NO3S/c19-9-5-6-13(12(20)7-9)21-17(22)15-8-11-16(25-15)10-3-1-2-4-14(10)24-18(11)23/h1-8H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8748 kcal/mol

Physical Properties
Molecular Weight: 357.336 g/mol	logS: -7.02698	SlogP: 4.4782	Reactive groups: 0

Topological Properties
Globularity: 0.0105919	Sterimol/B1: 2.26981	Sterimol/B2: 2.48938	Sterimol/B3: 3.04929
Sterimol/B4: 7.33165	Sterimol/L: 18.1762

Surface and Volume Properties
Accessible surface: 548.496	Positive charged surface: 227.58	Negative charged surface: 320.916	Volume: 290.625
Hydrophobic surface: 448.043	Hydrophilic surface: 100.453

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.