MMsINC Database Search


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MMsINC code: MMs00646294

Type: Neutral
Formula: C₁₉H₁₄F₃N₃O₃S

SMILES:

S=C(Nc1ccccc1C(F)(F)F)NC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H14F3N3O3S/c20-19(21,22)13-7-3-4-8-14(13)23-18(29)24-15(26)9-10-25-16(27)11-5-1-2-6-12(11)17(25)28/h1-8H,9-10H2,(H2,23,24,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.061 kcal/mol

Physical Properties
Molecular Weight: 421.399 g/mol	logS: -6.33312	SlogP: 3.5162	Reactive groups: 0

Topological Properties
Globularity: 0.0283471	Sterimol/B1: 3.20485	Sterimol/B2: 3.52267	Sterimol/B3: 3.78492
Sterimol/B4: 5.41311	Sterimol/L: 20.1944

Surface and Volume Properties
Accessible surface: 642.07	Positive charged surface: 295.839	Negative charged surface: 346.231	Volume: 343.625
Hydrophobic surface: 375.043	Hydrophilic surface: 267.027

Pharmacophoric Properties
Hydrogen bond donors: 2	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.