MMsINC Database Search


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MMsINC code: MMs01265521

Type: Ionized
Formula: C₁₄H₉F₃NO₅S-

SMILES:

S(=O)(=O)(Nc1ccc(OC(F)(F)F)cc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H10F3NO5S/c15-14(16,17)23-11-6-4-10(5-7-11)18-24(21,22)12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.484 kcal/mol

Physical Properties
Molecular Weight: 360.288 g/mol	logS: -4.4659	SlogP: 2.1694	Reactive groups: 0

Topological Properties
Globularity: 0.172606	Sterimol/B1: 3.10797	Sterimol/B2: 5.2945	Sterimol/B3: 5.33509
Sterimol/B4: 5.56803	Sterimol/L: 13.4302

Surface and Volume Properties
Accessible surface: 510.387	Positive charged surface: 181.882	Negative charged surface: 328.505	Volume: 270.75
Hydrophobic surface: 222.713	Hydrophilic surface: 287.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01265520
ENAMINE-ZINC02635861