MMsINC Database Search


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MMsINC code: MMs03421089

Type: Neutral
Formula: C₂₀H₁₆FN₃O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)\C=C\c2ccc(F)cc2)cc1

InChI:

InChI=1/C20H16FN3O3S/c21-16-7-4-15(5-8-16)6-13-20(25)23-17-9-11-18(12-10-17)28(26,27)24-19-3-1-2-14-22-19/h1-14H,(H,22,24)(H,23,25)/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2199 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -4.87063	SlogP: 3.6734	Reactive groups: 0

Topological Properties
Globularity: 0.0306769	Sterimol/B1: 2.38356	Sterimol/B2: 2.94825	Sterimol/B3: 4.8957
Sterimol/B4: 7.7601	Sterimol/L: 18.8314

Surface and Volume Properties
Accessible surface: 642.388	Positive charged surface: 323.379	Negative charged surface: 319.008	Volume: 348
Hydrophobic surface: 503.538	Hydrophilic surface: 138.85

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.