MMsINC Database Search


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MMsINC code: MMs01684873

Type: Neutral
Formula: C₁₅H₁₂F₂N₄O₂S

SMILES:

S(C(F)F)c1ncccc1C(=O)Nc1n(ncc1)Cc1occc1

InChI:

InChI=1/C15H12F2N4O2S/c16-15(17)24-14-11(4-1-6-18-14)13(22)20-12-5-7-19-21(12)9-10-3-2-8-23-10/h1-8,15H,9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0024 kcal/mol

Physical Properties
Molecular Weight: 350.349 g/mol	logS: -3.67404	SlogP: 4.1727	Reactive groups: 0

Topological Properties
Globularity: 0.0762746	Sterimol/B1: 2.48178	Sterimol/B2: 2.61187	Sterimol/B3: 4.43867
Sterimol/B4: 8.45946	Sterimol/L: 15.0213

Surface and Volume Properties
Accessible surface: 557.208	Positive charged surface: 303.148	Negative charged surface: 254.06	Volume: 293
Hydrophobic surface: 397.951	Hydrophilic surface: 159.257

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.