MMsINC Database Search


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MMsINC code: MMs03911635

Type: Neutral
Formula: C₂₃H₁₆F₃N₃O₄S

SMILES:

S(=O)(=O)(Cc1nn(c(O)c1C(=O)c1ccccc1)-c1ccccc1)c1ncc(cc1)C(F)
(F)F

InChI:

InChI=1/C23H16F3N3O4S/c24-23(25,26)16-11-12-19(27-13-16)34(32,33)14-18-20(21(30)15-7-3-1-4-8-15)22(31)29(28-18)17-9-5-2-6-10-17/h1-13,31H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.361 kcal/mol

Physical Properties
Molecular Weight: 487.458 g/mol	logS: -5.73209	SlogP: 4.7745	Reactive groups: 0

Topological Properties
Globularity: 0.0829597	Sterimol/B1: 2.44542	Sterimol/B2: 3.03002	Sterimol/B3: 5.29154
Sterimol/B4: 10.4211	Sterimol/L: 18.4968

Surface and Volume Properties
Accessible surface: 715.396	Positive charged surface: 318.764	Negative charged surface: 396.632	Volume: 399.875
Hydrophobic surface: 483.858	Hydrophilic surface: 231.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.