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MMsINC code: MMs01942233

Type: Neutral
Formula: C₁₅H₁₅NO₅S₂

SMILES:

S1\C(=C/c2cc(O)c(O)cc2)\C(=O)N(C(C(C)C)C(O)=O)C1=S

InChI:

InChI=1/C15H15NO5S2/c1-7(2)12(14(20)21)16-13(19)11(23-15(16)22)6-8-3-4-9(17)10(18)5-8/h3-7,12,17-18H,1-2H3,(H,20,21)/b11-6+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.889 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -4.24064	SlogP: 2.4082	Reactive groups: 0

Topological Properties
Globularity: 0.145615	Sterimol/B1: 2.16752	Sterimol/B2: 4.19439	Sterimol/B3: 5.20649
Sterimol/B4: 6.20106	Sterimol/L: 13.9359

Surface and Volume Properties
Accessible surface: 540.495	Positive charged surface: 280.373	Negative charged surface: 260.123	Volume: 296.75
Hydrophobic surface: 231.816	Hydrophilic surface: 308.679

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01942234
IBS-ZINC05346912