MMsINC Database Search


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MMsINC code: MMs00878496

Type: Neutral
Formula: C₁₇H₉F₂N₃O₂S

SMILES:

s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C17H9F2N3O2S/c18-9-4-5-12(11(19)7-9)20-15(23)13-8-10-16(25-13)21-14-3-1-2-6-22(14)17(10)24/h1-8H,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0648 kcal/mol

Physical Properties
Molecular Weight: 357.34 g/mol	logS: -5.69057	SlogP: 3.8479	Reactive groups: 0

Topological Properties
Globularity: 0.00648553	Sterimol/B1: 2.507	Sterimol/B2: 2.68606	Sterimol/B3: 3.21382
Sterimol/B4: 5.00922	Sterimol/L: 18.697

Surface and Volume Properties
Accessible surface: 552.731	Positive charged surface: 233.166	Negative charged surface: 319.565	Volume: 288.75
Hydrophobic surface: 454.341	Hydrophilic surface: 98.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.