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CHEMBLOCK-ZINC04593529

MMsINC code: MMs00560033

Type: Ionized
Formula: C₂₁H₁₈NO₄S-

SMILES:

s1cccc1C(=O)NC(CC(=O)[O-])c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C21H19NO4S/c23-20(24)13-18(22-21(25)19-7-4-12-27-19)16-8-10-17(11-9-16)26-14-15-5-2-1-3-6-15/h1-12,18H,13-14H2,(H,22,25)(H,23,24)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1796 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.06207	SlogP: 3.3001	Reactive groups: 0

Topological Properties
Globularity: 0.0498034	Sterimol/B1: 3.39783	Sterimol/B2: 3.68745	Sterimol/B3: 4.63472
Sterimol/B4: 7.68954	Sterimol/L: 19.0331

Surface and Volume Properties
Accessible surface: 665.221	Positive charged surface: 317.521	Negative charged surface: 347.7	Volume: 356.875
Hydrophobic surface: 536.948	Hydrophilic surface: 128.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00560032
CHEMBLOCK-ZINC04593529