MMsINC Database Search


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MMsINC code: MMs01280308

Type: Ionized
Formula: C₁₅H₁₄NO₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1OCC)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H15NO5S/c1-2-21-14-9-4-3-8-13(14)16-22(19,20)12-7-5-6-11(10-12)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3505 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.65416	SlogP: 1.2496	Reactive groups: 0

Topological Properties
Globularity: 0.574122	Sterimol/B1: 2.26399	Sterimol/B2: 4.95043	Sterimol/B3: 5.73436
Sterimol/B4: 7.88105	Sterimol/L: 11.4723

Surface and Volume Properties
Accessible surface: 483.106	Positive charged surface: 245.747	Negative charged surface: 237.359	Volume: 282
Hydrophobic surface: 298.663	Hydrophilic surface: 184.443

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:

MMs01280307
ENAMINE-ZINC02658020