MMsINC Database Search


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MMsINC code: MMs03071091

Type: Ionized
Formula: C₁₄H₆F₂NO₂S-

SMILES:

s1cccc1-c1nc2c(cc(F)cc2F)c(c1)C(=O)[O-]

InChI:

InChI=1/C14H7F2NO2S/c15-7-4-8-9(14(18)19)6-11(12-2-1-3-20-12)17-13(8)10(16)5-7/h1-6H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.37 kcal/mol

Physical Properties
Molecular Weight: 290.269 g/mol	logS: -4.81096	SlogP: 2.605	Reactive groups: 0

Topological Properties
Globularity: 0.00442571	Sterimol/B1: 2.51503	Sterimol/B2: 2.57664	Sterimol/B3: 3.72971
Sterimol/B4: 6.61117	Sterimol/L: 14.1056

Surface and Volume Properties
Accessible surface: 454.746	Positive charged surface: 155.995	Negative charged surface: 293.161	Volume: 235
Hydrophobic surface: 354.796	Hydrophilic surface: 99.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03071090
PUBCHEM-ZINC03756398