MMsINC Database Search


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MMsINC code: MMs00515224

Type: Neutral
Formula: C₁₄H₁₀F₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1c2[nH]cnc2ccc1)c1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C14H10F3N3O3S/c15-14(16,17)23-9-4-6-10(7-5-9)24(21,22)20-12-3-1-2-11-13(12)19-8-18-11/h1-8,20H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4487 kcal/mol

Physical Properties
Molecular Weight: 357.312 g/mol	logS: -4.65575	SlogP: 3.6822	Reactive groups: 0

Topological Properties
Globularity: 0.276942	Sterimol/B1: 2.60595	Sterimol/B2: 3.16257	Sterimol/B3: 6.69298
Sterimol/B4: 7.1385	Sterimol/L: 12.8703

Surface and Volume Properties
Accessible surface: 513.752	Positive charged surface: 233.457	Negative charged surface: 280.295	Volume: 271.375
Hydrophobic surface: 271.266	Hydrophilic surface: 242.486

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.