MMsINC Database Search


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MMsINC code: MMs03331584

Type: Neutral
Formula: C₁₄H₁₃F₂N₃OS

SMILES:

S=C(Nc1ccc(OC(F)F)cc1)Nc1nccc(c1)C

InChI:

InChI=1/C14H13F2N3OS/c1-9-6-7-17-12(8-9)19-14(21)18-10-2-4-11(5-3-10)20-13(15)16/h2-8,13H,1H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.94 kcal/mol

Physical Properties
Molecular Weight: 309.34 g/mol	logS: -4.12998	SlogP: 4.22022	Reactive groups: 0

Topological Properties
Globularity: 0.0227461	Sterimol/B1: 3.12452	Sterimol/B2: 3.17075	Sterimol/B3: 3.19099
Sterimol/B4: 4.98679	Sterimol/L: 17.8928

Surface and Volume Properties
Accessible surface: 514.614	Positive charged surface: 295.201	Negative charged surface: 219.413	Volume: 264.875
Hydrophobic surface: 334.342	Hydrophilic surface: 180.272

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.