MMsINC Database Search


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MMsINC code: MMs01546487

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)Nc1cc(OCC)c(OCC)cc1)=O

InChI:

InChI=1/C20H20N2O5S/c1-3-25-16-8-6-14(10-17(16)26-4-2)22-19(23)11-27-20(24)13-5-7-15-18(9-13)28-12-21-15/h5-10,12H,3-4,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.247 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -5.20333	SlogP: 3.8892	Reactive groups: 0

Topological Properties
Globularity: 0.0190036	Sterimol/B1: 2.56332	Sterimol/B2: 3.33009	Sterimol/B3: 3.35461
Sterimol/B4: 9.28063	Sterimol/L: 21.2134

Surface and Volume Properties
Accessible surface: 704.52	Positive charged surface: 454.475	Negative charged surface: 250.045	Volume: 362.25
Hydrophobic surface: 505.339	Hydrophilic surface: 199.181

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.