MMsINC Database Search


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MMsINC code: MMs01647917

Type: Neutral
Formula: C₁₉H₁₆FN₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1F)C(=O)Nc1cccnc1

InChI:

InChI=1/C19H16FN3O4S/c1-27-16-7-5-14(6-8-16)23-28(25,26)18-11-13(4-9-17(18)20)19(24)22-15-3-2-10-21-12-15/h2-12,23H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1568 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -4.10393	SlogP: 3.2824	Reactive groups: 0

Topological Properties
Globularity: 0.129126	Sterimol/B1: 2.44099	Sterimol/B2: 3.68071	Sterimol/B3: 4.83974
Sterimol/B4: 9.93923	Sterimol/L: 15.0342

Surface and Volume Properties
Accessible surface: 620.048	Positive charged surface: 379.573	Negative charged surface: 240.475	Volume: 342.875
Hydrophobic surface: 478.676	Hydrophilic surface: 141.372

Pharmacophoric Properties
Hydrogen bond donors: 2	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.