MMsINC Database Search


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MMsINC code: MMs02769254

Type: Neutral
Formula: C₁₃H₁₀F₃N₅S

SMILES:

s1cccc1-c1nc(n(c1)-c1nc(cc(n1)N)C)C(F)(F)F

InChI:

InChI=1/C13H10F3N5S/c1-7-5-10(17)20-12(18-7)21-6-8(9-3-2-4-22-9)19-11(21)13(14,15)16/h2-6H,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.923 kcal/mol

Physical Properties
Molecular Weight: 325.318 g/mol	logS: -4.4632	SlogP: 3.61172	Reactive groups: 0

Topological Properties
Globularity: 0.00973494	Sterimol/B1: 2.06769	Sterimol/B2: 2.51275	Sterimol/B3: 2.76688
Sterimol/B4: 8.5036	Sterimol/L: 15.0636

Surface and Volume Properties
Accessible surface: 512.097	Positive charged surface: 247.739	Negative charged surface: 264.358	Volume: 260.125
Hydrophobic surface: 309.076	Hydrophilic surface: 203.021

Pharmacophoric Properties
Hydrogen bond donors: 1	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.