MMsINC Database Search


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MMsINC code: MMs01605962

Type: Neutral
Formula: C₂₀H₁₂F₂N₂OS

SMILES:

s1cccc1C(=O)\C(=C/c1c(F)cccc1F)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H12F2N2OS/c21-14-5-3-6-15(22)12(14)11-13(19(25)18-9-4-10-26-18)20-23-16-7-1-2-8-17(16)24-20/h1-11H,(H,23,24)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.747 kcal/mol

Physical Properties
Molecular Weight: 366.391 g/mol	logS: -6.38915	SlogP: 5.3261	Reactive groups: 1

Topological Properties
Globularity: 0.137967	Sterimol/B1: 2.54007	Sterimol/B2: 3.15425	Sterimol/B3: 4.61485
Sterimol/B4: 9.47058	Sterimol/L: 14.6961

Surface and Volume Properties
Accessible surface: 554.954	Positive charged surface: 270.541	Negative charged surface: 284.413	Volume: 316.125
Hydrophobic surface: 496.29	Hydrophilic surface: 58.664

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.