MMsINC Database Search


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MMsINC code: MMs01743177

Type: Neutral
Formula: C₁₅H₁₄N₂O₅S

SMILES:

S(=O)(=O)(NC(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O5S/c1-10-6-8-11(9-7-10)23(21,22)17-15(20)16-13-5-3-2-4-12(13)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8872 kcal/mol

Physical Properties
Molecular Weight: 334.352 g/mol	logS: -3.91846	SlogP: 2.20362	Reactive groups: 0

Topological Properties
Globularity: 0.196855	Sterimol/B1: 2.4186	Sterimol/B2: 3.98129	Sterimol/B3: 5.5109
Sterimol/B4: 7.6103	Sterimol/L: 13.7854

Surface and Volume Properties
Accessible surface: 545.703	Positive charged surface: 292.712	Negative charged surface: 252.991	Volume: 283.75
Hydrophobic surface: 352.903	Hydrophilic surface: 192.8

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01743178
IBS-ZINC00508311