MMsINC Database Search


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MMsINC code: MMs00847237

Type: Ionized
Formula: C₁₆H₈F₂NO₂S-

SMILES:

S(c1ccc(F)cc1F)c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H9F2NO2S/c17-9-5-6-14(12(18)7-9)22-15-8-11(16(20)21)10-3-1-2-4-13(10)19-15/h1-8H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1039 kcal/mol

Physical Properties
Molecular Weight: 316.307 g/mol	logS: -5.94975	SlogP: 3.0277	Reactive groups: 0

Topological Properties
Globularity: 0.0860069	Sterimol/B1: 3.14819	Sterimol/B2: 3.74686	Sterimol/B3: 3.99002
Sterimol/B4: 7.33519	Sterimol/L: 13.7641

Surface and Volume Properties
Accessible surface: 505.253	Positive charged surface: 197.612	Negative charged surface: 301.675	Volume: 262.75
Hydrophobic surface: 375.449	Hydrophilic surface: 129.804

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

search links for this molecule:

Parent related molecule:

MMs00847236
CHEMDIV-ZINC00259944