MMsINC Database Search


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MMsINC code: MMs02299719

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O₂S

SMILES:

S(=O)(=O)(N)c1ccc(\N=C\c2ccc(cc2)C(F)(F)F)cc1

InChI:

InChI=1/C14H11F3N2O2S/c15-14(16,17)11-3-1-10(2-4-11)9-19-12-5-7-13(8-6-12)22(18,20)21/h1-9H,(H2,18,20,21)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4703 kcal/mol

Physical Properties
Molecular Weight: 328.314 g/mol	logS: -4.59278	SlogP: 3.4149	Reactive groups: 0

Topological Properties
Globularity: 0.0273482	Sterimol/B1: 2.44275	Sterimol/B2: 2.86291	Sterimol/B3: 3.41414
Sterimol/B4: 4.98355	Sterimol/L: 17.4341

Surface and Volume Properties
Accessible surface: 533.164	Positive charged surface: 224.703	Negative charged surface: 308.46	Volume: 260.875
Hydrophobic surface: 282.631	Hydrophilic surface: 250.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02299720
NCID-ZINC01663217