MMsINC Database Search


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MMsINC code: MMs01719993

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NC1CC1)c1cc(ccc1OC)C(OCc1ccccc1C#N)=O

InChI:

InChI=1/C19H18N2O5S/c1-25-17-9-6-13(10-18(17)27(23,24)21-16-7-8-16)19(22)26-12-15-5-3-2-4-14(15)11-20/h2-6,9-10,16,21H,7-8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0085 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.32618	SlogP: 2.63098	Reactive groups: 0

Topological Properties
Globularity: 0.0670703	Sterimol/B1: 2.05003	Sterimol/B2: 4.2383	Sterimol/B3: 4.62727
Sterimol/B4: 8.82104	Sterimol/L: 17.7817

Surface and Volume Properties
Accessible surface: 644.87	Positive charged surface: 359.498	Negative charged surface: 285.371	Volume: 348.25
Hydrophobic surface: 416.517	Hydrophilic surface: 228.353

Pharmacophoric Properties
Hydrogen bond donors: 1	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.