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MMsINC code: MMs02046629

Type: Neutral
Formula: C₁₇H₁₃NO₄S₂

SMILES:

S1\C(=C/c2occc2)\C(=O)N(C(Cc2ccccc2)C(O)=O)C1=S

InChI:

InChI=1/C17H13NO4S2/c19-15-14(10-12-7-4-8-22-12)24-17(23)18(15)13(16(20)21)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,20,21)/b14-10+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4858 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -5.81473	SlogP: 3.17667	Reactive groups: 0

Topological Properties
Globularity: 0.244258	Sterimol/B1: 2.41481	Sterimol/B2: 4.00542	Sterimol/B3: 4.59128
Sterimol/B4: 8.76218	Sterimol/L: 12.7444

Surface and Volume Properties
Accessible surface: 542.39	Positive charged surface: 250.801	Negative charged surface: 291.589	Volume: 309.625
Hydrophobic surface: 358.456	Hydrophilic surface: 183.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02046630
IFLAB-ZINC04356900