MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02122645

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.123 kcal/mol

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

Topological Properties
Globularity: 0.0555801	Sterimol/B1: 3.58824	Sterimol/B2: 3.72986	Sterimol/B3: 4.04261
Sterimol/B4: 5.85016	Sterimol/L: 19.3945

Surface and Volume Properties
Accessible surface: 631.609	Positive charged surface: 317.47	Negative charged surface: 314.139	Volume: 326.875
Hydrophobic surface: 418.499	Hydrophilic surface: 213.11

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.