MMsINC Database Search


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MMsINC code: MMs02249986

Type: Neutral
Formula: C₉H₁₀F₃N₃O₂S

SMILES:

S(=O)(=O)(NNC(C(F)(F)F)=C)c1ccc(N)cc1

InChI:

InChI=1/C9H10F3N3O2S/c1-6(9(10,11)12)14-15-18(16,17)8-4-2-7(13)3-5-8/h2-5,14-15H,1,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4137 kcal/mol

Physical Properties
Molecular Weight: 281.258 g/mol	logS: -2.56844	SlogP: 1.5476	Reactive groups: 1

Topological Properties
Globularity: 0.0761706	Sterimol/B1: 3.04644	Sterimol/B2: 3.9974	Sterimol/B3: 4.37129
Sterimol/B4: 4.62278	Sterimol/L: 13.2312

Surface and Volume Properties
Accessible surface: 448.065	Positive charged surface: 181.477	Negative charged surface: 266.588	Volume: 214.375
Hydrophobic surface: 161.147	Hydrophilic surface: 286.918

Pharmacophoric Properties
Hydrogen bond donors: 3	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.