MMsINC Database Search


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MMsINC code: MMs01573670

Type: Neutral
Formula: C₁₈H₁₇F₂NO₆S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OC(C(=O)c1ccc(OC(F)F)cc1)C)=O

InChI:

InChI=1/C18H17F2NO6S/c1-11(16(22)12-6-8-14(9-7-12)27-18(19)20)26-17(23)13-4-3-5-15(10-13)28(24,25)21-2/h3-11,18,21H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4619 kcal/mol

Physical Properties
Molecular Weight: 413.397 g/mol	logS: -4.1653	SlogP: 3.0442	Reactive groups: 0

Topological Properties
Globularity: 0.0573865	Sterimol/B1: 2.19231	Sterimol/B2: 3.45004	Sterimol/B3: 5.75368
Sterimol/B4: 6.24247	Sterimol/L: 19.2349

Surface and Volume Properties
Accessible surface: 647.974	Positive charged surface: 337.491	Negative charged surface: 310.483	Volume: 342.875
Hydrophobic surface: 387.164	Hydrophilic surface: 260.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.