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MMsINC code: MMs01334856

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

s1cccc1C(=O)N(C)c1ccc(OCC(=O)Nc2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C21H18N2O5S/c1-23(20(25)18-6-3-11-29-18)16-7-9-17(10-8-16)28-13-19(24)22-15-5-2-4-14(12-15)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)=165.91 kcal/mol

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

Topological Properties
Globularity: 0.00788094	Sterimol/B1: 2.44883	Sterimol/B2: 2.52242	Sterimol/B3: 3.03447
Sterimol/B4: 6.39805	Sterimol/L: 22.4404

Surface and Volume Properties
Accessible surface: 670.267	Positive charged surface: 368.564	Negative charged surface: 301.702	Volume: 364.375
Hydrophobic surface: 493.735	Hydrophilic surface: 176.532

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

MMs01334857
ENAMINE-ZINC03258077