MMsINC Database Search


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MMsINC code: MMs01261256

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₆S

SMILES:

S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(OCC(=O)NCC(F)(F)F)=O

InChI:

InChI=1/C19H19F3N2O6S/c1-24(15-5-3-4-6-16(15)29-2)31(27,28)14-9-7-13(8-10-14)18(26)30-11-17(25)23-12-19(20,21)22/h3-10H,11-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.449 kcal/mol

Physical Properties
Molecular Weight: 460.429 g/mol	logS: -4.80997	SlogP: 2.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0463826	Sterimol/B1: 2.09688	Sterimol/B2: 2.78657	Sterimol/B3: 5.46059
Sterimol/B4: 6.81465	Sterimol/L: 21.1657

Surface and Volume Properties
Accessible surface: 674.25	Positive charged surface: 370.779	Negative charged surface: 303.471	Volume: 377.125
Hydrophobic surface: 426.718	Hydrophilic surface: 247.532

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