MMsINC Database Search


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MMsINC code: MMs02760656

Type: Neutral
Formula: C₁₆H₁₁F₆NO₄S

SMILES:

S(=O)(=O)(CCOC(=O)c1ccc(cc1)C(F)(F)F)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C16H11F6NO4S/c17-15(18,19)11-3-1-10(2-4-11)14(24)27-7-8-28(25,26)13-6-5-12(9-23-13)16(20,21)22/h1-6,9H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.539 kcal/mol

Physical Properties
Molecular Weight: 427.321 g/mol	logS: -4.86786	SlogP: 4.3729	Reactive groups: 0

Topological Properties
Globularity: 0.0307518	Sterimol/B1: 3.25302	Sterimol/B2: 3.59863	Sterimol/B3: 3.63878
Sterimol/B4: 5.71388	Sterimol/L: 19.7543

Surface and Volume Properties
Accessible surface: 614.932	Positive charged surface: 225.417	Negative charged surface: 389.515	Volume: 312.5
Hydrophobic surface: 298.232	Hydrophilic surface: 316.7

Pharmacophoric Properties
Hydrogen bond donors: 0	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.