MMsINC Database Search


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MMsINC code: MMs00229863

Type: Neutral
Formula: C₂₀H₁₇NO₅S

SMILES:

s1cccc1C(=O)Nc1cc(OC(=O)c2cc(OC)c(OC)cc2)ccc1

InChI:

InChI=1/C20H17NO5S/c1-24-16-9-8-13(11-17(16)25-2)20(23)26-15-6-3-5-14(12-15)21-19(22)18-7-4-10-27-18/h3-12H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.147 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -5.37636	SlogP: 4.2368	Reactive groups: 0

Topological Properties
Globularity: 0.102508	Sterimol/B1: 2.21326	Sterimol/B2: 3.4746	Sterimol/B3: 7.21496
Sterimol/B4: 8.34737	Sterimol/L: 19.2145

Surface and Volume Properties
Accessible surface: 663.601	Positive charged surface: 398.557	Negative charged surface: 265.045	Volume: 347.25
Hydrophobic surface: 574.101	Hydrophilic surface: 89.5

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.