MMsINC Database Search


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MMsINC code: MMs00229189

Type: Ionized
Formula: C₁₇H₁₁F₂N₂O₅S-

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(OC(F)F)cc1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C17H12F2N2O5S/c18-17(19)26-10-5-3-9(4-6-10)21-13(22)8-12(15(21)23)27-14-11(16(24)25)2-1-7-20-14/h1-7,12,17H,8H2,(H,24,25)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.36 kcal/mol

Physical Properties
Molecular Weight: 393.346 g/mol	logS: -4.13201	SlogP: 1.8906	Reactive groups: 0

Topological Properties
Globularity: 0.0948235	Sterimol/B1: 2.40927	Sterimol/B2: 3.27333	Sterimol/B3: 5.96662
Sterimol/B4: 6.60538	Sterimol/L: 16.8689

Surface and Volume Properties
Accessible surface: 589.132	Positive charged surface: 281.826	Negative charged surface: 307.306	Volume: 312.625
Hydrophobic surface: 327.113	Hydrophilic surface: 262.019

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00229188
ASINEX-ZINC01126711