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MMsINC code: MMs01894227

Type: Neutral
Formula: C₁₅H₁₅NO₄S₂

SMILES:

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

InChI:

InChI=1/C15H15NO4S2/c1-2-3-11(14(19)20)16-13(18)12(22-15(16)21)8-9-4-6-10(17)7-5-9/h4-8,11,17H,2-3H2,1H3,(H,19,20)/b12-8+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2138 kcal/mol

Physical Properties
Molecular Weight: 337.42 g/mol	logS: -4.91604	SlogP: 2.8467	Reactive groups: 0

Topological Properties
Globularity: 0.140456	Sterimol/B1: 2.33629	Sterimol/B2: 3.45227	Sterimol/B3: 5.35857
Sterimol/B4: 7.1162	Sterimol/L: 13.3144

Surface and Volume Properties
Accessible surface: 540.645	Positive charged surface: 279.257	Negative charged surface: 261.388	Volume: 291.875
Hydrophobic surface: 277.376	Hydrophilic surface: 263.269

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

MMs01894228
IBS-ZINC04795549