MMsINC Database Search


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MMsINC code: MMs02028084

Type: Neutral
Formula: C₁₉H₁₇FN₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(C(=O)Nc2cc(ccc2)C)c(F)cc1

InChI:

InChI=1/C19H17FN2O4S/c1-13-4-2-5-14(10-13)22-19(23)17-11-16(7-8-18(17)20)27(24,25)21-12-15-6-3-9-26-15/h2-11,21H,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6576 kcal/mol

Physical Properties
Molecular Weight: 388.419 g/mol	logS: -5.48122	SlogP: 3.72432	Reactive groups: 0

Topological Properties
Globularity: 0.0919566	Sterimol/B1: 3.15167	Sterimol/B2: 3.38474	Sterimol/B3: 5.72122
Sterimol/B4: 7.91232	Sterimol/L: 18.3647

Surface and Volume Properties
Accessible surface: 639.593	Positive charged surface: 313.448	Negative charged surface: 326.145	Volume: 339.875
Hydrophobic surface: 502.66	Hydrophilic surface: 136.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.