MMsINC Database Search


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MMsINC code: MMs01696262

Type: Neutral
Formula: C₂₀H₁₉NO₅S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCc1ccccc1C)=O

InChI:

InChI=1/C20H19NO5S/c1-15-5-2-3-6-17(15)14-26-20(22)16-8-10-19(11-9-16)27(23,24)21-13-18-7-4-12-25-18/h2-12,21H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1883 kcal/mol

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -5.36588	SlogP: 3.95632	Reactive groups: 0

Topological Properties
Globularity: 0.0647102	Sterimol/B1: 2.95578	Sterimol/B2: 4.49364	Sterimol/B3: 5.29759
Sterimol/B4: 6.05988	Sterimol/L: 19.4149

Surface and Volume Properties
Accessible surface: 655.755	Positive charged surface: 323.33	Negative charged surface: 332.424	Volume: 351.5
Hydrophobic surface: 515.749	Hydrophilic surface: 140.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.