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MMsINC code: MMs01943808

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2845 kcal/mol

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

Topological Properties
Globularity: 0.0893833	Sterimol/B1: 2.26615	Sterimol/B2: 4.33178	Sterimol/B3: 4.91676
Sterimol/B4: 5.04638	Sterimol/L: 13.7457

Surface and Volume Properties
Accessible surface: 506.729	Positive charged surface: 248.262	Negative charged surface: 258.467	Volume: 259.5
Hydrophobic surface: 195.653	Hydrophilic surface: 311.076

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

MMs01943809
IBS-ZINC05351268