MMsINC Database Search


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MMsINC code: MMs00183780

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(OC)cc1)c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C17H17F3N2O4S/c1-26-15-8-6-13(7-9-15)21-16(23)11-22(27(2,24)25)14-5-3-4-12(10-14)17(18,19)20/h3-10H,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.067 kcal/mol

Physical Properties
Molecular Weight: 402.393 g/mol	logS: -4.4018	SlogP: 3.4302	Reactive groups: 0

Topological Properties
Globularity: 0.116054	Sterimol/B1: 3.95646	Sterimol/B2: 3.96245	Sterimol/B3: 4.82066
Sterimol/B4: 7.13143	Sterimol/L: 16.9618

Surface and Volume Properties
Accessible surface: 604.378	Positive charged surface: 301.65	Negative charged surface: 302.728	Volume: 330.875
Hydrophobic surface: 390.596	Hydrophilic surface: 213.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.