MMsINC Database Search


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MMsINC code: MMs01659450

Type: Neutral
Formula: C₁₉H₂₇NO₅S

SMILES:

S(CCC(NC(=O)COc1ccccc1)C(OCC(=O)C(C)(C)C)=O)C

InChI:

InChI=1/C19H27NO5S/c1-19(2,3)16(21)12-25-18(23)15(10-11-26-4)20-17(22)13-24-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3198 kcal/mol

Physical Properties
Molecular Weight: 381.493 g/mol	logS: -4.15367	SlogP: 2.4617	Reactive groups: 1

Topological Properties
Globularity: 0.0341188	Sterimol/B1: 2.79272	Sterimol/B2: 4.03262	Sterimol/B3: 5.05874
Sterimol/B4: 7.32544	Sterimol/L: 20.5354

Surface and Volume Properties
Accessible surface: 710.012	Positive charged surface: 432.163	Negative charged surface: 277.849	Volume: 372.5
Hydrophobic surface: 513.996	Hydrophilic surface: 196.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.