MMsINC Database Search


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MMsINC code: MMs02039669

Type: Neutral
Formula: C₁₈H₁₅F₂N₃OS

SMILES:

S(CCNC(=O)c1cc(F)c(F)cc1)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C18H15F2N3OS/c19-14-7-6-13(10-15(14)20)17(24)21-8-9-25-18-22-11-16(23-18)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9734 kcal/mol

Physical Properties
Molecular Weight: 359.4 g/mol	logS: -6.53785	SlogP: 3.877	Reactive groups: 0

Topological Properties
Globularity: 0.00252939	Sterimol/B1: 2.37532	Sterimol/B2: 2.37615	Sterimol/B3: 4.31261
Sterimol/B4: 4.67781	Sterimol/L: 21.2556

Surface and Volume Properties
Accessible surface: 620.921	Positive charged surface: 329.326	Negative charged surface: 291.595	Volume: 319.375
Hydrophobic surface: 496.15	Hydrophilic surface: 124.771

Pharmacophoric Properties
Hydrogen bond donors: 3	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.