MMsINC Database Search


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MMsINC code: MMs02039587

Type: Neutral
Formula: C₁₉H₁₇F₂N₃OS

SMILES:

S(CCNC(=O)c1c(F)cccc1F)c1[nH]c(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C19H17F2N3OS/c1-12-5-7-13(8-6-12)16-11-23-19(24-16)26-10-9-22-18(25)17-14(20)3-2-4-15(17)21/h2-8,11H,9-10H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6476 kcal/mol

Physical Properties
Molecular Weight: 373.427 g/mol	logS: -7.01177	SlogP: 4.18542	Reactive groups: 0

Topological Properties
Globularity: 0.0202875	Sterimol/B1: 3.44223	Sterimol/B2: 3.87716	Sterimol/B3: 3.88044
Sterimol/B4: 4.75555	Sterimol/L: 21.752

Surface and Volume Properties
Accessible surface: 650.522	Positive charged surface: 354.442	Negative charged surface: 296.08	Volume: 337.125
Hydrophobic surface: 525.873	Hydrophilic surface: 124.649

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.