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MMsINC code: MMs00420182

Type: Neutral
Formula: C₁₅H₁₅NO₄S₂

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)/b11-7+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2186 kcal/mol

Physical Properties
Molecular Weight: 337.42 g/mol	logS: -4.60259	SlogP: 2.7026	Reactive groups: 0

Topological Properties
Globularity: 0.118302	Sterimol/B1: 3.19073	Sterimol/B2: 3.9453	Sterimol/B3: 4.03117
Sterimol/B4: 6.29167	Sterimol/L: 13.7099

Surface and Volume Properties
Accessible surface: 523.511	Positive charged surface: 264.447	Negative charged surface: 259.064	Volume: 291.125
Hydrophobic surface: 263.823	Hydrophilic surface: 259.688

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00420183
ASINEX-ZINC04976541