MMsINC Database Search


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MMsINC code: MMs02803343

Type: Neutral
Formula: C₁₅H₁₅F₃N₂O₂S

SMILES:

s1cc(nc1CCNC(=O)C(F)(F)F)-c1ccc(OCC)cc1

InChI:

InChI=1/C15H15F3N2O2S/c1-2-22-11-5-3-10(4-6-11)12-9-23-13(20-12)7-8-19-14(21)15(16,17)18/h3-6,9H,2,7-8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3439 kcal/mol

Physical Properties
Molecular Weight: 344.357 g/mol	logS: -4.14969	SlogP: 3.84967	Reactive groups: 0

Topological Properties
Globularity: 0.0270242	Sterimol/B1: 2.59796	Sterimol/B2: 3.31382	Sterimol/B3: 3.56425
Sterimol/B4: 7.10932	Sterimol/L: 18.824

Surface and Volume Properties
Accessible surface: 586.738	Positive charged surface: 293.349	Negative charged surface: 293.389	Volume: 291.625
Hydrophobic surface: 390.222	Hydrophilic surface: 196.516

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.