MMsINC Database Search


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MMsINC code: MMs02153844

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc(ncc1)N)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H13F3N4O2S/c18-17(19,20)12-2-1-3-14(10-12)27(25,26)24-13-6-4-11(5-7-13)15-8-9-22-16(21)23-15/h1-10,24H,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8634 kcal/mol

Physical Properties
Molecular Weight: 394.377 g/mol	logS: -5.72393	SlogP: 3.8569	Reactive groups: 0

Topological Properties
Globularity: 0.13993	Sterimol/B1: 2.63212	Sterimol/B2: 4.25252	Sterimol/B3: 5.61431
Sterimol/B4: 6.08352	Sterimol/L: 14.2335

Surface and Volume Properties
Accessible surface: 578.876	Positive charged surface: 289.149	Negative charged surface: 286.764	Volume: 316
Hydrophobic surface: 289.498	Hydrophilic surface: 289.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.