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MMsINC code: MMs02596052

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S

SMILES:

S\1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N/C/1=N/c1ccc(OC)cc1

InChI:

InChI=1/C18H14N2O4S/c1-24-14-8-6-13(7-9-14)19-18-20-16(21)15(25-18)10-11-2-4-12(5-3-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.264 kcal/mol

Physical Properties
Molecular Weight: 354.386 g/mol	logS: -5.02907	SlogP: 3.285	Reactive groups: 0

Topological Properties
Globularity: 0.0539846	Sterimol/B1: 2.50149	Sterimol/B2: 2.86064	Sterimol/B3: 3.96309
Sterimol/B4: 10.0951	Sterimol/L: 14.0866

Surface and Volume Properties
Accessible surface: 593.025	Positive charged surface: 350.203	Negative charged surface: 242.822	Volume: 313.125
Hydrophobic surface: 376.055	Hydrophilic surface: 216.97

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

MMs02596053
OTAVA-ZINC05376835