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MMsINC code: MMs01778946

Type: Neutral
Formula: C₁₇H₁₂N₂O₄S₃

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(CC(=O)Nc2ccccc2C(O)=O)C1=S

InChI:

InChI=1/C17H12N2O4S3/c20-14(18-12-6-2-1-5-11(12)16(22)23)9-19-15(21)13(26-17(19)24)8-10-4-3-7-25-10/h1-8H,9H2,(H,18,20)(H,22,23)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8394 kcal/mol

Physical Properties
Molecular Weight: 404.491 g/mol	logS: -6.01045	SlogP: 3.2862	Reactive groups: 0

Topological Properties
Globularity: 0.0458268	Sterimol/B1: 2.79433	Sterimol/B2: 4.16358	Sterimol/B3: 4.24728
Sterimol/B4: 7.32272	Sterimol/L: 18.3125

Surface and Volume Properties
Accessible surface: 610.882	Positive charged surface: 271.42	Negative charged surface: 339.462	Volume: 332.5
Hydrophobic surface: 367.491	Hydrophilic surface: 243.391

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

MMs01778947
IBS-ZINC01854503