MMsINC Database Search


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MMsINC code: MMs00131537

Type: Ionized
Formula: C₁₄H₇FNO₂S-

SMILES:

s1cccc1-c1nc2c(cc(F)cc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C14H8FNO2S/c15-8-3-4-11-9(6-8)10(14(17)18)7-12(16-11)13-2-1-5-19-13/h1-7H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9107 kcal/mol

Physical Properties
Molecular Weight: 272.279 g/mol	logS: -4.51598	SlogP: 2.4659	Reactive groups: 0

Topological Properties
Globularity: 0.00463578	Sterimol/B1: 2.50611	Sterimol/B2: 2.55897	Sterimol/B3: 3.55927
Sterimol/B4: 6.60977	Sterimol/L: 14.0863

Surface and Volume Properties
Accessible surface: 452.718	Positive charged surface: 165.034	Negative charged surface: 282.09	Volume: 231.125
Hydrophobic surface: 352.456	Hydrophilic surface: 100.262

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:

MMs00131536
ASINEX-ZINC00416409