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MMsINC code: MMs01943806

Type: Neutral
Formula: C₁₃H₁₁NO₅S₂

SMILES:

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

InChI:

InChI=1/C13H11NO5S2/c1-6(12(18)19)14-11(17)10(21-13(14)20)5-7-2-3-8(15)9(16)4-7/h2-6,15-16H,1H3,(H,18,19)/b10-5+/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1608 kcal/mol

Physical Properties
Molecular Weight: 325.365 g/mol	logS: -3.8371	SlogP: 1.7721	Reactive groups: 0

Topological Properties
Globularity: 0.0991207	Sterimol/B1: 2.39652	Sterimol/B2: 2.98228	Sterimol/B3: 4.8016
Sterimol/B4: 6.21368	Sterimol/L: 13.7817

Surface and Volume Properties
Accessible surface: 505.331	Positive charged surface: 248.515	Negative charged surface: 256.816	Volume: 263.125
Hydrophobic surface: 194.59	Hydrophilic surface: 310.741

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

MMs01943807
IBS-ZINC05351264