MMsINC Database Search


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MMsINC code: MMs00522295

Type: Neutral
Formula: C₁₆H₁₇FN₂O₄S

SMILES:

S(=O)(=O)(Nc1cccc(F)c1C)c1cc(C(=O)N)c(OCC)cc1

InChI:

InChI=1/C16H17FN2O4S/c1-3-23-15-8-7-11(9-12(15)16(18)20)24(21,22)19-14-6-4-5-13(17)10(14)2/h4-9,19H,3H2,1-2H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3646 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -4.13188	SlogP: 2.43252	Reactive groups: 0

Topological Properties
Globularity: 0.207524	Sterimol/B1: 3.53949	Sterimol/B2: 4.02573	Sterimol/B3: 5.86372
Sterimol/B4: 6.09431	Sterimol/L: 13.5887

Surface and Volume Properties
Accessible surface: 553.79	Positive charged surface: 318.868	Negative charged surface: 234.921	Volume: 301.625
Hydrophobic surface: 369.009	Hydrophilic surface: 184.781

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.