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MMsINC code: MMs01333918

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

s1cccc1C(=O)N(C)c1ccc(OCC(=O)Nc2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C21H18N2O5S/c1-23(20(25)18-3-2-12-29-18)16-8-10-17(11-9-16)28-13-19(24)22-15-6-4-14(5-7-15)21(26)27/h2-12H,13H2,1H3,(H,22,24)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.948 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -5.07176	SlogP: 3.7404	Reactive groups: 0

Topological Properties
Globularity: 0.00571077	Sterimol/B1: 2.39091	Sterimol/B2: 2.58358	Sterimol/B3: 2.79956
Sterimol/B4: 6.11328	Sterimol/L: 23.82

Surface and Volume Properties
Accessible surface: 672.036	Positive charged surface: 369.287	Negative charged surface: 302.75	Volume: 364.125
Hydrophobic surface: 495.038	Hydrophilic surface: 176.998

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01333919
ENAMINE-ZINC03256708