MMsINC Database Search


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MMsINC code: MMs01294976

Type: Neutral
Formula: C₁₄H₁₃NO₆S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C14H13NO6S/c1-21-10-4-2-9(3-5-10)15-22(19,20)11-6-7-13(16)12(8-11)14(17)18/h2-8,15-16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8437 kcal/mol

Physical Properties
Molecular Weight: 323.325 g/mol	logS: -2.70455	SlogP: 1.8998	Reactive groups: 0

Topological Properties
Globularity: 0.152277	Sterimol/B1: 3.19362	Sterimol/B2: 4.15403	Sterimol/B3: 4.64175
Sterimol/B4: 6.36894	Sterimol/L: 14.5802

Surface and Volume Properties
Accessible surface: 510.224	Positive charged surface: 308.48	Negative charged surface: 201.744	Volume: 269.125
Hydrophobic surface: 287.005	Hydrophilic surface: 223.219

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01294977
ENAMINE-ZINC03173338