MMsINC Database Search


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MMsINC code: MMs02602271

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C(OCC)=O)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C19H21NO5S/c1-3-25-19(22)16-9-7-15(8-10-16)12-26(23,24)13-18(21)20-17-6-4-5-14(2)11-17/h4-11H,3,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5079 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -4.6489	SlogP: 2.99162	Reactive groups: 0

Topological Properties
Globularity: 0.0294582	Sterimol/B1: 3.10642	Sterimol/B2: 3.17785	Sterimol/B3: 4.2549
Sterimol/B4: 5.97751	Sterimol/L: 22.4915

Surface and Volume Properties
Accessible surface: 672.785	Positive charged surface: 410.185	Negative charged surface: 262.6	Volume: 345.75
Hydrophobic surface: 519.341	Hydrophilic surface: 153.444

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.