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MMsINC code: MMs00675897

Type: Ionized
Formula: C₂₀H₁₅N₂O₄S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C20H16N2O4S/c1-26-17-11-14-5-3-2-4-13(14)10-16(17)18(23)22-20(27)21-15-8-6-12(7-9-15)19(24)25/h2-11H,1H3,(H,24,25)(H2,21,22,23,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6125 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -6.97647	SlogP: 2.3387	Reactive groups: 0

Topological Properties
Globularity: 0.0573262	Sterimol/B1: 2.49106	Sterimol/B2: 3.63805	Sterimol/B3: 4.37908
Sterimol/B4: 9.39325	Sterimol/L: 18.5436

Surface and Volume Properties
Accessible surface: 640.394	Positive charged surface: 316.299	Negative charged surface: 312.173	Volume: 344.125
Hydrophobic surface: 430.899	Hydrophilic surface: 209.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00675896
CHEMBRIDGE-ZINC01160417