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PUBCHEM-ZINC06061821

MMsINC code: MMs03518534

Type: Ionized
Formula: C₂₀H₂₂NO₅S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OC2CCCC2)cc1)c1ccccc1

InChI:

InChI=1/C20H23NO5S/c22-20(23)14-19(21-27(24,25)18-8-2-1-3-9-18)15-10-12-17(13-11-15)26-16-6-4-5-7-16/h1-3,8-13,16,19,21H,4-7,14H2,(H,22,23)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1032 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.464 g/mol	logS: -4.13527	SlogP: 2.2631	Reactive groups: 0

Topological Properties
Globularity: 0.0709589	Sterimol/B1: 2.59514	Sterimol/B2: 3.3462	Sterimol/B3: 5.66521
Sterimol/B4: 7.96498	Sterimol/L: 17.3146

Surface and Volume Properties
Accessible surface: 627.051	Positive charged surface: 369.774	Negative charged surface: 257.277	Volume: 358.875
Hydrophobic surface: 483.289	Hydrophilic surface: 143.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03518533
PUBCHEM-ZINC06061821