MMsINC Database Search


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MMsINC code: MMs01058670

Type: Neutral
Formula: C₁₉H₁₅F₃N₄OS

SMILES:

S(C)c1nc(C(F)(F)F)c(cn1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C19H15F3N4OS/c1-28-18-24-11-15(16(26-18)19(20,21)22)17(27)25-14-4-2-12(3-5-14)10-13-6-8-23-9-7-13/h2-9,11H,10H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3009 kcal/mol

Physical Properties
Molecular Weight: 404.416 g/mol	logS: -5.94858	SlogP: 4.76687	Reactive groups: 0

Topological Properties
Globularity: 0.0541693	Sterimol/B1: 2.23519	Sterimol/B2: 3.88112	Sterimol/B3: 4.32993
Sterimol/B4: 7.42155	Sterimol/L: 18.6561

Surface and Volume Properties
Accessible surface: 640.635	Positive charged surface: 360.953	Negative charged surface: 279.682	Volume: 343.125
Hydrophobic surface: 435.41	Hydrophilic surface: 205.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.