MMsINC Database Search


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MMsINC code: MMs01258843

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H21N3O5S/c1-14(23)20-16-5-7-17(8-6-16)21-19(24)15-3-2-4-18(13-15)28(25,26)22-9-11-27-12-10-22/h2-8,13H,9-12H2,1H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.576 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -3.76936	SlogP: 1.9182	Reactive groups: 0

Topological Properties
Globularity: 0.0224061	Sterimol/B1: 2.93297	Sterimol/B2: 3.39489	Sterimol/B3: 4.44207
Sterimol/B4: 7.61901	Sterimol/L: 20.2656

Surface and Volume Properties
Accessible surface: 647.58	Positive charged surface: 407.665	Negative charged surface: 239.915	Volume: 357.625
Hydrophobic surface: 492.23	Hydrophilic surface: 155.35

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.