MMsINC Database Search


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MMsINC code: MMs01655522

Type: Neutral
Formula: C₂₀H₂₁NO₆S

SMILES:

s1c(ccc1CC(=O)N1CCOCC1)C(=O)COC(=O)c1cccc(C)c1O

InChI:

InChI=1/C20H21NO6S/c1-13-3-2-4-15(19(13)24)20(25)27-12-16(22)17-6-5-14(28-17)11-18(23)21-7-9-26-10-8-21/h2-6,24H,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.913 kcal/mol

Physical Properties
Molecular Weight: 403.455 g/mol	logS: -4.01706	SlogP: 2.20309	Reactive groups: 0

Topological Properties
Globularity: 0.0273657	Sterimol/B1: 2.41071	Sterimol/B2: 3.32245	Sterimol/B3: 3.93185
Sterimol/B4: 7.54462	Sterimol/L: 20.8098

Surface and Volume Properties
Accessible surface: 678.09	Positive charged surface: 442.168	Negative charged surface: 235.922	Volume: 366.375
Hydrophobic surface: 534.965	Hydrophilic surface: 143.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.