MMsINC Database Search


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MMsINC code: MMs01655220

Type: Neutral
Formula: C₂₀H₂₁NO₅S

SMILES:

s1c(ccc1CC(=O)N1CCOCC1)C(=O)COC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H21NO5S/c1-14-2-4-15(5-3-14)20(24)26-13-17(22)18-7-6-16(27-18)12-19(23)21-8-10-25-11-9-21/h2-7H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8028 kcal/mol

Physical Properties
Molecular Weight: 387.456 g/mol	logS: -4.69246	SlogP: 2.49749	Reactive groups: 0

Topological Properties
Globularity: 0.0256914	Sterimol/B1: 3.48292	Sterimol/B2: 3.74568	Sterimol/B3: 3.79113
Sterimol/B4: 5.60105	Sterimol/L: 21.6002

Surface and Volume Properties
Accessible surface: 676.761	Positive charged surface: 426.866	Negative charged surface: 249.895	Volume: 357.875
Hydrophobic surface: 559.987	Hydrophilic surface: 116.774

Pharmacophoric Properties
Hydrogen bond donors: 0	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.