MMsINC Database Search


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MMsINC code: MMs00118392

Type: Neutral
Formula: C₁₄H₁₃NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H13NO5S/c1-20-10-6-8-11(9-7-10)21(18,19)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8612 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -3.0665	SlogP: 2.1942	Reactive groups: 0

Topological Properties
Globularity: 0.274992	Sterimol/B1: 3.70603	Sterimol/B2: 3.7862	Sterimol/B3: 5.73284
Sterimol/B4: 6.40544	Sterimol/L: 12.3374

Surface and Volume Properties
Accessible surface: 492.856	Positive charged surface: 284.691	Negative charged surface: 208.165	Volume: 259.875
Hydrophobic surface: 327.261	Hydrophilic surface: 165.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00118393
ASINEX-ZINC00321497