MMsINC Database Search


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MMsINC code: MMs00870311

Type: Neutral
Formula: C₂₁H₁₈F₃N₃S

SMILES:

s1cccc1C1=Nc2n(nc(c2)-c2ccc(cc2)C(C)(C)C)C(=C1)C(F)(F)F

InChI:

InChI=1/C21H18F3N3S/c1-20(2,3)14-8-6-13(7-9-14)15-12-19-25-16(17-5-4-10-28-17)11-18(21(22,23)24)27(19)26-15/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.106 kcal/mol

Physical Properties
Molecular Weight: 401.456 g/mol	logS: -8.27436	SlogP: 6.8666	Reactive groups: 0

Topological Properties
Globularity: 0.0194607	Sterimol/B1: 2.37479	Sterimol/B2: 4.87444	Sterimol/B3: 5.16287
Sterimol/B4: 5.1895	Sterimol/L: 19.7066

Surface and Volume Properties
Accessible surface: 641.143	Positive charged surface: 276.112	Negative charged surface: 365.031	Volume: 356.5
Hydrophobic surface: 461.535	Hydrophilic surface: 179.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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.