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MMsINC code: MMs01943807

Type: Ionized
Formula: C₁₃H₁₀NO₅S₂-

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)/p-1/b10-5+/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9639 kcal/mol

Physical Properties
Molecular Weight: 324.357 g/mol	logS: -4.09755	SlogP: 0.4374	Reactive groups: 0

Topological Properties
Globularity: 0.0895435	Sterimol/B1: 2.63957	Sterimol/B2: 2.98836	Sterimol/B3: 4.59968
Sterimol/B4: 6.31126	Sterimol/L: 14.2802

Surface and Volume Properties
Accessible surface: 502.305	Positive charged surface: 219.789	Negative charged surface: 282.516	Volume: 266.75
Hydrophobic surface: 200.897	Hydrophilic surface: 301.408

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs01943806
IBS-ZINC05351264