MMsINC Database Search


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MMsINC code: MMs02585065

Type: Neutral
Formula: C₁₄H₁₃NO₆S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H13NO6S/c1-21-10-3-5-11(6-4-10)22(19,20)15-9-2-7-12(14(17)18)13(16)8-9/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)=63.5087 kcal/mol

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

Topological Properties
Globularity: 0.171023	Sterimol/B1: 2.17461	Sterimol/B2: 4.12611	Sterimol/B3: 4.12817
Sterimol/B4: 8.57618	Sterimol/L: 12.7333

Surface and Volume Properties
Accessible surface: 517.98	Positive charged surface: 310.462	Negative charged surface: 207.518	Volume: 268.375
Hydrophobic surface: 292.323	Hydrophilic surface: 225.657

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

MMs02585066
OTAVA-ZINC04660904