MMsINC Database Search


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MMsINC code: MMs00097746

Type: Ionized
Formula: C₁₄H₁₂NO₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.95 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.32695	SlogP: 0.8595	Reactive groups: 0

Topological Properties
Globularity: 0.519106	Sterimol/B1: 2.1287	Sterimol/B2: 3.83018	Sterimol/B3: 6.67099
Sterimol/B4: 7.46891	Sterimol/L: 11.0757

Surface and Volume Properties
Accessible surface: 462.377	Positive charged surface: 239.512	Negative charged surface: 222.865	Volume: 263.375
Hydrophobic surface: 294.408	Hydrophilic surface: 167.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00097745
ASINEX-ZINC00243061