MMsINC Database Search


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MMsINC code: MMs02921799

Type: Neutral
Formula: C₁₇H₉F₅N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1

InChI:

InChI=1/C17H9F5N4O3S/c18-11-10(12(19)14(21)15(22)13(11)20)16(27)25-8-2-4-9(5-3-8)30(28,29)26-17-23-6-1-7-24-17/h1-7H,(H,25,27)(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0615 kcal/mol

Physical Properties
Molecular Weight: 444.34 g/mol	logS: -5.99621	SlogP: 3.2252	Reactive groups: 0

Topological Properties
Globularity: 0.0764491	Sterimol/B1: 2.5565	Sterimol/B2: 3.84543	Sterimol/B3: 3.9544
Sterimol/B4: 8.1659	Sterimol/L: 17.0485

Surface and Volume Properties
Accessible surface: 607.746	Positive charged surface: 280.005	Negative charged surface: 327.742	Volume: 322.5
Hydrophobic surface: 452.729	Hydrophilic surface: 155.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.