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MMsINC code: MMs00390224

Type: Neutral
Formula: C₂₁H₁₄N₂O₄S

SMILES:

S\1\C(=C/c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N/C/1=N\c1ccccc1

InChI:

InChI=1/C21H14N2O4S/c24-19-18(28-21(23-19)22-15-4-2-1-3-5-15)12-16-10-11-17(27-16)13-6-8-14(9-7-13)20(25)26/h1-12H,(H,25,26)(H,22,23,24)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9974 kcal/mol

Physical Properties
Molecular Weight: 390.419 g/mol	logS: -7.12544	SlogP: 4.5364	Reactive groups: 0

Topological Properties
Globularity: 0.0111786	Sterimol/B1: 2.66669	Sterimol/B2: 3.06007	Sterimol/B3: 3.32815
Sterimol/B4: 9.15725	Sterimol/L: 17.6462

Surface and Volume Properties
Accessible surface: 629.091	Positive charged surface: 316.814	Negative charged surface: 312.277	Volume: 345.375
Hydrophobic surface: 431.118	Hydrophilic surface: 197.973

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00390225
ASINEX-ZINC04867076