MMsINC Database Search


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MMsINC code: MMs00211587

Type: Neutral
Formula: C₁₇H₁₄F₃N₅OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C17H14F3N5OS/c1-25-15(11-5-7-21-8-6-11)23-24-16(25)27-10-14(26)22-13-4-2-3-12(9-13)17(18,19)20/h2-9H,10H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7524 kcal/mol

Physical Properties
Molecular Weight: 393.393 g/mol	logS: -5.98103	SlogP: 4.2974	Reactive groups: 0

Topological Properties
Globularity: 0.00865948	Sterimol/B1: 2.45997	Sterimol/B2: 2.62496	Sterimol/B3: 3.24027
Sterimol/B4: 6.00587	Sterimol/L: 20.8483

Surface and Volume Properties
Accessible surface: 620.838	Positive charged surface: 336.176	Negative charged surface: 284.661	Volume: 326.25
Hydrophobic surface: 386.326	Hydrophilic surface: 234.512

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.