MMsINC Database Search


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MMsINC code: MMs00189530

Type: Ionized
Formula: C₂₀H₁₄FN₂O₅S-

SMILES:

S(=O)(=O)(Nc1cc(F)ccc1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C20H15FN2O5S/c21-15-6-3-8-17(12-15)23-29(27,28)18-9-2-4-13(11-18)19(24)22-16-7-1-5-14(10-16)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4602 kcal/mol

Physical Properties
Molecular Weight: 413.405 g/mol	logS: -5.54154	SlogP: 2.2423	Reactive groups: 0

Topological Properties
Globularity: 0.0777914	Sterimol/B1: 3.35556	Sterimol/B2: 4.79061	Sterimol/B3: 4.82879
Sterimol/B4: 6.52041	Sterimol/L: 18.0282

Surface and Volume Properties
Accessible surface: 629.555	Positive charged surface: 275.311	Negative charged surface: 354.244	Volume: 351.25
Hydrophobic surface: 413.888	Hydrophilic surface: 215.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00189529
ASINEX-ZINC00844930