MMsINC Database Search


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MMsINC code: MMs02039673

Type: Neutral
Formula: C₁₉H₁₆F₃N₃OS

SMILES:

S(CCNC(=O)c1ccc(cc1)C(F)(F)F)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C19H16F3N3OS/c20-19(21,22)15-8-6-14(7-9-15)17(26)23-10-11-27-18-24-12-16(25-18)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4244 kcal/mol

Physical Properties
Molecular Weight: 391.417 g/mol	logS: -7.00444	SlogP: 4.9291	Reactive groups: 0

Topological Properties
Globularity: 0.00384998	Sterimol/B1: 2.37602	Sterimol/B2: 2.81093	Sterimol/B3: 3.76167
Sterimol/B4: 5.2912	Sterimol/L: 22.3194

Surface and Volume Properties
Accessible surface: 653.481	Positive charged surface: 318.839	Negative charged surface: 334.642	Volume: 340.875
Hydrophobic surface: 425.495	Hydrophilic surface: 227.986

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.