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MMsINC code: MMs00420185

Type: Ionized
Formula: C₁₅H₁₄NO₄S₂-

SMILES:

S1\C(=C/c2ccccc2O)\C(=O)N(C(C(C)C)C(=O)[O-])C1=S

InChI:

InChI=1/C15H15NO4S2/c1-8(2)12(14(19)20)16-13(18)11(22-15(16)21)7-9-5-3-4-6-10(9)17/h3-8,12,17H,1-2H3,(H,19,20)/p-1/b11-7+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6091 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -4.86304	SlogP: 1.3679	Reactive groups: 0

Topological Properties
Globularity: 0.150671	Sterimol/B1: 2.27586	Sterimol/B2: 4.39681	Sterimol/B3: 4.89279
Sterimol/B4: 6.40175	Sterimol/L: 13.6724

Surface and Volume Properties
Accessible surface: 532.279	Positive charged surface: 247.466	Negative charged surface: 284.813	Volume: 294
Hydrophobic surface: 276.248	Hydrophilic surface: 256.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00420184
ASINEX-ZINC04976542