MMsINC Database Search


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MMsINC code: MMs02103599

Type: Neutral
Formula: C₁₄H₁₄F₃N₃S

SMILES:

S(c1ccc(cc1)C)c1nc(nc(c1)C(F)(F)F)NCC

InChI:

InChI=1/C14H14F3N3S/c1-3-18-13-19-11(14(15,16)17)8-12(20-13)21-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7608 kcal/mol

Physical Properties
Molecular Weight: 313.347 g/mol	logS: -5.85306	SlogP: 4.69832	Reactive groups: 0

Topological Properties
Globularity: 0.0898903	Sterimol/B1: 2.0051	Sterimol/B2: 3.68738	Sterimol/B3: 3.72442
Sterimol/B4: 8.76682	Sterimol/L: 14.4189

Surface and Volume Properties
Accessible surface: 518.817	Positive charged surface: 269.589	Negative charged surface: 249.229	Volume: 271.125
Hydrophobic surface: 301.344	Hydrophilic surface: 217.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.