MMsINC Database Search


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MMsINC code: MMs02122644

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₄S

SMILES:

s1cccc1C(NC(=O)C(F)(F)F)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H15F3N2O4S/c1-26-15(24)10-4-6-11(7-5-10)21-14(23)9-12(13-3-2-8-27-13)22-16(25)17(18,19)20/h2-8,12H,9H2,1H3,(H,21,23)(H,22,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6243 kcal/mol

Physical Properties
Molecular Weight: 400.377 g/mol	logS: -4.68075	SlogP: 3.7985	Reactive groups: 0

Topological Properties
Globularity: 0.0298476	Sterimol/B1: 3.08875	Sterimol/B2: 3.90695	Sterimol/B3: 4.48267
Sterimol/B4: 6.02633	Sterimol/L: 19.4191

Surface and Volume Properties
Accessible surface: 628.917	Positive charged surface: 314.947	Negative charged surface: 313.97	Volume: 328.625
Hydrophobic surface: 414.703	Hydrophilic surface: 214.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.