MMsINC Database Search


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MMsINC code: MMs01328127

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

s1c2c(nc1CCC(OCC(=O)NCc1ccccc1OC)=O)cccc2

InChI:

InChI=1/C20H20N2O4S/c1-25-16-8-4-2-6-14(16)12-21-18(23)13-26-20(24)11-10-19-22-15-7-3-5-9-17(15)27-19/h2-9H,10-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3997 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.21778	SlogP: 3.36347	Reactive groups: 1

Topological Properties
Globularity: 0.0232878	Sterimol/B1: 2.34155	Sterimol/B2: 3.4233	Sterimol/B3: 3.76756
Sterimol/B4: 7.16625	Sterimol/L: 22.806

Surface and Volume Properties
Accessible surface: 694.646	Positive charged surface: 441.777	Negative charged surface: 252.868	Volume: 358.125
Hydrophobic surface: 576.666	Hydrophilic surface: 117.98

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.