MMsINC Database Search


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MMsINC code: MMs00863343

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1cccc(C)c1C)C

InChI:

InChI=1/C19H22N2O5S/c1-13-8-7-11-17(14(13)2)21(27(4,24)25)12-18(22)20-16-10-6-5-9-15(16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.607 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.31099	SlogP: 2.49474	Reactive groups: 0

Topological Properties
Globularity: 0.113184	Sterimol/B1: 2.46421	Sterimol/B2: 5.26666	Sterimol/B3: 5.5342
Sterimol/B4: 6.84004	Sterimol/L: 16.4218

Surface and Volume Properties
Accessible surface: 632.847	Positive charged surface: 390.989	Negative charged surface: 241.858	Volume: 356
Hydrophobic surface: 524.247	Hydrophilic surface: 108.6

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.