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MMsINC code: MMs00517204

Type: Neutral
Formula: C₁₇H₁₂N₂O₅S

SMILES:

s1c(ccc1\C=C/1\C(=O)N(c2ccc(cc2)C(O)=O)C(=O)NC\1=O)C

InChI:

InChI=1/C17H12N2O5S/c1-9-2-7-12(25-9)8-13-14(20)18-17(24)19(15(13)21)11-5-3-10(4-6-11)16(22)23/h2-8H,1H3,(H,22,23)(H,18,20,24)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3562 kcal/mol

Physical Properties
Molecular Weight: 356.358 g/mol	logS: -4.61843	SlogP: 2.42112	Reactive groups: 0

Topological Properties
Globularity: 0.0459287	Sterimol/B1: 3.08973	Sterimol/B2: 3.2356	Sterimol/B3: 4.0184
Sterimol/B4: 5.08469	Sterimol/L: 18.8902

Surface and Volume Properties
Accessible surface: 568.171	Positive charged surface: 295.881	Negative charged surface: 272.29	Volume: 300.875
Hydrophobic surface: 350.978	Hydrophilic surface: 217.193

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

MMs00517205
CHEMBLOCK-ZINC01170432