MMsINC Database Search


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MMsINC code: MMs03069426

Type: Ionized
Formula: C₁₂H₆FN₂O₂S-

SMILES:

S1C=C(n2cc(nc12)C(=O)[O-])c1ccc(F)cc1

InChI:

InChI=1/C12H7FN2O2S/c13-8-3-1-7(2-4-8)10-6-18-12-14-9(11(16)17)5-15(10)12/h1-6H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.538 kcal/mol

Physical Properties
Molecular Weight: 261.256 g/mol	logS: -3.84315	SlogP: 1.15539	Reactive groups: 0

Topological Properties
Globularity: 0.0677181	Sterimol/B1: 2.24184	Sterimol/B2: 3.74318	Sterimol/B3: 4.40256
Sterimol/B4: 5.28264	Sterimol/L: 13.4976

Surface and Volume Properties
Accessible surface: 435.736	Positive charged surface: 150.386	Negative charged surface: 285.35	Volume: 215.25
Hydrophobic surface: 296.129	Hydrophilic surface: 139.607

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:

MMs03069425
PUBCHEM-ZINC03749008