MMsINC Database Search


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MMsINC code: MMs01251630

Type: Neutral
Formula: C₁₄H₁₁F₂NO₂S

SMILES:

S(C(F)F)c1ccc(Nc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C14H11F2NO2S/c15-14(16)20-10-7-5-9(6-8-10)17-12-4-2-1-3-11(12)13(18)19/h1-8,14,17H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2296 kcal/mol

Physical Properties
Molecular Weight: 295.309 g/mol	logS: -4.07987	SlogP: 4.863	Reactive groups: 0

Topological Properties
Globularity: 0.221627	Sterimol/B1: 2.42641	Sterimol/B2: 3.81733	Sterimol/B3: 5.55746
Sterimol/B4: 6.06408	Sterimol/L: 13.3528

Surface and Volume Properties
Accessible surface: 481.848	Positive charged surface: 243.518	Negative charged surface: 238.329	Volume: 247.875
Hydrophobic surface: 276.473	Hydrophilic surface: 205.375

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01251631
ENAMINE-ZINC02530983