MMsINC Database Search


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MMsINC code: MMs01437354

Type: Neutral
Formula: C₂₀H₁₇FN₂O₆S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1F)=O

InChI:

InChI=1/C20H17FN2O6S/c21-17-5-1-2-6-18(17)23-19(24)13-29-20(25)14-7-9-16(10-8-14)30(26,27)22-12-15-4-3-11-28-15/h1-11,22H,12-13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1665 kcal/mol

Physical Properties
Molecular Weight: 432.428 g/mol	logS: -5.41547	SlogP: 2.9591	Reactive groups: 0

Topological Properties
Globularity: 0.0399148	Sterimol/B1: 2.44849	Sterimol/B2: 4.14642	Sterimol/B3: 4.56423
Sterimol/B4: 7.86046	Sterimol/L: 21.3493

Surface and Volume Properties
Accessible surface: 697.341	Positive charged surface: 346.008	Negative charged surface: 351.332	Volume: 364.875
Hydrophobic surface: 515.439	Hydrophilic surface: 181.902

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.