MMsINC Database Search


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MMsINC code: MMs01647584

Type: Neutral
Formula: C₁₇H₁₁F₃N₆S

SMILES:

S(c1nc(nc2c1cccc2)-c1cccnc1)c1nnc(n1C)C(F)(F)F

InChI:

InChI=1/C17H11F3N6S/c1-26-15(17(18,19)20)24-25-16(26)27-14-11-6-2-3-7-12(11)22-13(23-14)10-5-4-8-21-9-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2103 kcal/mol

Physical Properties
Molecular Weight: 388.377 g/mol	logS: -6.70108	SlogP: 4.661	Reactive groups: 0

Topological Properties
Globularity: 0.00968252	Sterimol/B1: 2.51307	Sterimol/B2: 2.78206	Sterimol/B3: 3.35294
Sterimol/B4: 10.3655	Sterimol/L: 14.6978

Surface and Volume Properties
Accessible surface: 570.564	Positive charged surface: 298.081	Negative charged surface: 261.412	Volume: 314.25
Hydrophobic surface: 395.153	Hydrophilic surface: 175.411

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.