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MMsINC code: MMs00675430

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S=C(Nc1cc(ccc1OC)C(O)=O)NC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C21H18N2O5S/c1-27-17-8-7-14(20(25)26)10-16(17)22-21(29)23-19(24)15-9-12-5-3-4-6-13(12)11-18(15)28-2/h3-11H,1-2H3,(H,25,26)(H2,22,23,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.747 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -6.7664	SlogP: 3.682	Reactive groups: 0

Topological Properties
Globularity: 0.0400827	Sterimol/B1: 2.29923	Sterimol/B2: 2.39993	Sterimol/B3: 4.97143
Sterimol/B4: 9.20836	Sterimol/L: 18.2108

Surface and Volume Properties
Accessible surface: 664.268	Positive charged surface: 419.571	Negative charged surface: 234.99	Volume: 364.875
Hydrophobic surface: 457.811	Hydrophilic surface: 206.457

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00675431
CHEMBRIDGE-ZINC01159347