MMsINC Database Search


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MMsINC code: MMs01902948

Type: Neutral
Formula: C₁₇H₁₄F₃N₃S

SMILES:

S(\C(=N\C#N)\Nc1cc(ccc1)C(F)(F)F)Cc1ccccc1C

InChI:

InChI=1/C17H14F3N3S/c1-12-5-2-3-6-13(12)10-24-16(22-11-21)23-15-8-4-7-14(9-15)17(18,19)20/h2-9H,10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8517 kcal/mol

Physical Properties
Molecular Weight: 349.38 g/mol	logS: -6.46128	SlogP: 5.7741	Reactive groups: 0

Topological Properties
Globularity: 0.0929065	Sterimol/B1: 2.37986	Sterimol/B2: 4.28051	Sterimol/B3: 5.69251
Sterimol/B4: 6.86947	Sterimol/L: 17.0274

Surface and Volume Properties
Accessible surface: 577.143	Positive charged surface: 256.131	Negative charged surface: 321.012	Volume: 305.875
Hydrophobic surface: 362.545	Hydrophilic surface: 214.598

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.