MMsINC Database Search


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MMsINC code: MMs01215527

Type: Neutral
Formula: C₂₁H₁₃F₃N₂OS

SMILES:

S(Cc1ccc(F)cc1F)C1=Nc2c(cccc2)C(=O)N1c1ccccc1F

InChI:

InChI=1/C21H13F3N2OS/c22-14-10-9-13(17(24)11-14)12-28-21-25-18-7-3-1-5-15(18)20(27)26(21)19-8-4-2-6-16(19)23/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0734 kcal/mol

Physical Properties
Molecular Weight: 398.408 g/mol	logS: -7.61	SlogP: 5.9516	Reactive groups: 0

Topological Properties
Globularity: 0.104289	Sterimol/B1: 3.48439	Sterimol/B2: 3.6216	Sterimol/B3: 3.87244
Sterimol/B4: 9.96662	Sterimol/L: 16.3321

Surface and Volume Properties
Accessible surface: 616.968	Positive charged surface: 296.555	Negative charged surface: 320.413	Volume: 338.875
Hydrophobic surface: 563.713	Hydrophilic surface: 53.255

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.