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MMsINC code: MMs00560032

Type: Neutral
Formula: C₂₁H₁₉NO₄S

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)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6527 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -4.80162	SlogP: 4.6348	Reactive groups: 0

Topological Properties
Globularity: 0.0422709	Sterimol/B1: 3.32408	Sterimol/B2: 3.55322	Sterimol/B3: 5.14967
Sterimol/B4: 7.89535	Sterimol/L: 19.584

Surface and Volume Properties
Accessible surface: 657.871	Positive charged surface: 344.868	Negative charged surface: 313.003	Volume: 352.625
Hydrophobic surface: 530.518	Hydrophilic surface: 127.353

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00560033
CHEMBLOCK-ZINC04593529