MMsINC Database Search


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MMsINC code: MMs02739299

Type: Neutral
Formula: C₁₅H₁₃F₃N₄OS

SMILES:

S(C(C)c1ncc2occ(c2c1)C)c1nc(cc(n1)N)C(F)(F)F

InChI:

InChI=1/C15H13F3N4OS/c1-7-6-23-11-5-20-10(3-9(7)11)8(2)24-14-21-12(15(16,17)18)4-13(19)22-14/h3-6,8H,1-2H3,(H2,19,21,22)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3623 kcal/mol

Physical Properties
Molecular Weight: 354.356 g/mol	logS: -5.74818	SlogP: 4.78752	Reactive groups: 0

Topological Properties
Globularity: 0.0240011	Sterimol/B1: 2.54797	Sterimol/B2: 2.6409	Sterimol/B3: 3.54876
Sterimol/B4: 7.34025	Sterimol/L: 16.062

Surface and Volume Properties
Accessible surface: 559.735	Positive charged surface: 286.937	Negative charged surface: 266.993	Volume: 289.625
Hydrophobic surface: 301.777	Hydrophilic surface: 257.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.