MMsINC Database Search


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MMsINC code: MMs02172367

Type: Ionized
Formula: C₁₈H₁₁F₃NO₅S-

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H12F3NO5S/c19-18(20,21)27-11-7-5-10(6-8-11)22-15(23)9-14(16(22)24)28-13-4-2-1-3-12(13)17(25)26/h1-8,14H,9H2,(H,25,26)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1504 kcal/mol

Physical Properties
Molecular Weight: 410.348 g/mol	logS: -6.13397	SlogP: 2.7928	Reactive groups: 0

Topological Properties
Globularity: 0.016375	Sterimol/B1: 2.56375	Sterimol/B2: 3.25662	Sterimol/B3: 3.67309
Sterimol/B4: 6.55536	Sterimol/L: 18.1445

Surface and Volume Properties
Accessible surface: 582.861	Positive charged surface: 226.556	Negative charged surface: 356.305	Volume: 323.125
Hydrophobic surface: 313.572	Hydrophilic surface: 269.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02172366
MAYBRIDGE-ZINC04371459