MMsINC Database Search


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MMsINC code: MMs01567469

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(F)c(F)c1F)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C17H12F3N3O2S/c1-23-16(25)9-4-2-3-5-11(9)22-17(23)26-8-13(24)21-12-7-6-10(18)14(19)15(12)20/h2-7H,8H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9923 kcal/mol

Physical Properties
Molecular Weight: 379.362 g/mol	logS: -6.01467	SlogP: 3.5489	Reactive groups: 0

Topological Properties
Globularity: 0.0121382	Sterimol/B1: 2.04612	Sterimol/B2: 2.37981	Sterimol/B3: 3.01216
Sterimol/B4: 8.56804	Sterimol/L: 18.3304

Surface and Volume Properties
Accessible surface: 583.771	Positive charged surface: 315.742	Negative charged surface: 268.03	Volume: 307
Hydrophobic surface: 472.528	Hydrophilic surface: 111.243

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

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Ions/Tautomers related molecules: no related molecules available.