MMsINC Database Search


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MMsINC code: MMs00415169

Type: Neutral
Formula: C₁₃H₁₁NO₆S

SMILES:

S1\C(=C/c2cc(OC)c(OCC(O)=O)cc2)\C(=O)NC1=O

InChI:

InChI=1/C13H11NO6S/c1-19-9-4-7(2-3-8(9)20-6-11(15)16)5-10-12(17)14-13(18)21-10/h2-5H,6H2,1H3,(H,15,16)(H,14,17,18)/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1526 kcal/mol

Physical Properties
Molecular Weight: 309.298 g/mol	logS: -3.18726	SlogP: 1.4825	Reactive groups: 0

Topological Properties
Globularity: 0.016616	Sterimol/B1: 2.2017	Sterimol/B2: 2.4788	Sterimol/B3: 2.81816
Sterimol/B4: 8.78333	Sterimol/L: 15.5248

Surface and Volume Properties
Accessible surface: 516.507	Positive charged surface: 299.061	Negative charged surface: 217.446	Volume: 253.75
Hydrophobic surface: 230.018	Hydrophilic surface: 286.489

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00415170
ASINEX-ZINC04966416