MMsINC Database Search


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MMsINC code: MMs01662391

Type: Neutral
Formula: C₁₃H₁₃F₂N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OC(F)F)cc1)c1nccn1C

InChI:

InChI=1/C13H13F2N3O2S/c1-18-7-6-16-13(18)21-8-11(19)17-9-2-4-10(5-3-9)20-12(14)15/h2-7,12H,8H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2983 kcal/mol

Physical Properties
Molecular Weight: 313.328 g/mol	logS: -3.63693	SlogP: 3.5314	Reactive groups: 0

Topological Properties
Globularity: 0.0170022	Sterimol/B1: 2.11894	Sterimol/B2: 2.79367	Sterimol/B3: 3.31322
Sterimol/B4: 6.03024	Sterimol/L: 18.4409

Surface and Volume Properties
Accessible surface: 535.971	Positive charged surface: 337.898	Negative charged surface: 198.074	Volume: 265.625
Hydrophobic surface: 340.334	Hydrophilic surface: 195.637

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.