MMsINC Database Search


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MMsINC code: MMs01921346

Type: Neutral
Formula: C₁₉H₁₄F₂N₄OS

SMILES:

S(Cc1c(F)cccc1F)c1nnc(n1Cc1occc1)-c1ccncc1

InChI:

InChI=1/C19H14F2N4OS/c20-16-4-1-5-17(21)15(16)12-27-19-24-23-18(13-6-8-22-9-7-13)25(19)11-14-3-2-10-26-14/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7862 kcal/mol

Physical Properties
Molecular Weight: 384.41 g/mol	logS: -6.80538	SlogP: 5.0847	Reactive groups: 0

Topological Properties
Globularity: 0.051367	Sterimol/B1: 3.32501	Sterimol/B2: 3.78493	Sterimol/B3: 4.82852
Sterimol/B4: 5.98835	Sterimol/L: 17.3831

Surface and Volume Properties
Accessible surface: 605.631	Positive charged surface: 321.731	Negative charged surface: 283.899	Volume: 333.75
Hydrophobic surface: 511.354	Hydrophilic surface: 94.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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.