MMsINC Database Search


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MMsINC code: MMs01674585

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(NCCC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H21N3O5S/c1-13(23)15-4-3-5-17(12-15)22-19(25)10-11-20-28(26,27)18-8-6-16(7-9-18)21-14(2)24/h3-9,12,20H,10-11H2,1-2H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5461 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -3.62293	SlogP: 2.1547	Reactive groups: 0

Topological Properties
Globularity: 0.067513	Sterimol/B1: 2.42997	Sterimol/B2: 3.27256	Sterimol/B3: 5.67933
Sterimol/B4: 8.64186	Sterimol/L: 19.2343

Surface and Volume Properties
Accessible surface: 686.035	Positive charged surface: 387.001	Negative charged surface: 299.034	Volume: 359.875
Hydrophobic surface: 467.566	Hydrophilic surface: 218.469

Pharmacophoric Properties
Hydrogen bond donors: 3	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.