MMsINC Database Search


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MMsINC code: MMs01276279

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₆S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NCC(F)(F)F)=O

InChI:

InChI=1/C16H15F3N2O6S/c17-16(18,19)10-20-14(22)9-27-15(23)11-3-5-13(6-4-11)28(24,25)21-8-12-2-1-7-26-12/h1-7,21H,8-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.145 kcal/mol

Physical Properties
Molecular Weight: 420.364 g/mol	logS: -4.37962	SlogP: 2.2797	Reactive groups: 0

Topological Properties
Globularity: 0.045679	Sterimol/B1: 2.097	Sterimol/B2: 2.34397	Sterimol/B3: 5.59119
Sterimol/B4: 7.64974	Sterimol/L: 20.5617

Surface and Volume Properties
Accessible surface: 658.229	Positive charged surface: 294.143	Negative charged surface: 364.086	Volume: 328.875
Hydrophobic surface: 362.448	Hydrophilic surface: 295.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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.