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MMsINC code: MMs00713526

Type: Neutral
Formula: C₁₃H₁₁NO₄S₂

SMILES:

S1\C(=C(/C)\c2ccc(O)cc2)\C(=O)N(CC(O)=O)C1=S

InChI:

InChI=1/C13H11NO4S2/c1-7(8-2-4-9(15)5-3-8)11-12(18)14(6-10(16)17)13(19)20-11/h2-5,15H,6H2,1H3,(H,16,17)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1024 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -3.88879	SlogP: 2.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0797543	Sterimol/B1: 2.10041	Sterimol/B2: 2.57121	Sterimol/B3: 4.37908
Sterimol/B4: 7.83984	Sterimol/L: 15.6451

Surface and Volume Properties
Accessible surface: 508.129	Positive charged surface: 252.234	Negative charged surface: 255.894	Volume: 259.75
Hydrophobic surface: 233.324	Hydrophilic surface: 274.805

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

MMs00713527
CHEMBRIDGE-ZINC02700349