MMsINC Database Search


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MMsINC code: MMs00145752

Type: Neutral
Formula: C₁₇H₁₇FN₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1ccc(F)cc1)C

InChI:

InChI=1/C17H17FN2O5S/c1-25-17(22)14-5-3-4-6-15(14)19-16(21)11-20(26(2,23)24)13-9-7-12(18)8-10-13/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.269 kcal/mol

Physical Properties
Molecular Weight: 380.396 g/mol	logS: -3.97158	SlogP: 2.017	Reactive groups: 0

Topological Properties
Globularity: 0.137631	Sterimol/B1: 2.65023	Sterimol/B2: 4.23503	Sterimol/B3: 4.69111
Sterimol/B4: 8.16114	Sterimol/L: 14.4916

Surface and Volume Properties
Accessible surface: 596.079	Positive charged surface: 331.759	Negative charged surface: 264.32	Volume: 324.625
Hydrophobic surface: 477.092	Hydrophilic surface: 118.987

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.