MMsINC Database Search


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MMsINC code: MMs00187653

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2395 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.16428	SlogP: 2.57642	Reactive groups: 0

Topological Properties
Globularity: 0.0693223	Sterimol/B1: 3.40727	Sterimol/B2: 4.57804	Sterimol/B3: 5.37836
Sterimol/B4: 5.47483	Sterimol/L: 19.4035

Surface and Volume Properties
Accessible surface: 648.629	Positive charged surface: 385.489	Negative charged surface: 263.141	Volume: 359.875
Hydrophobic surface: 506.36	Hydrophilic surface: 142.269

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.