MMsINC Database Search


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MMsINC code: MMs02659322

Type: Ionized
Formula: C₁₅H₁₃N₂O₆S-

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C15H14N2O6S/c1-23-15(20)16-10-6-8-11(9-7-10)24(21,22)17-13-5-3-2-4-12(13)14(18)19/h2-9,17H,1H3,(H,16,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.22116 kcal/mol

Physical Properties
Molecular Weight: 349.343 g/mol	logS: -3.55548	SlogP: 1.0292	Reactive groups: 0

Topological Properties
Globularity: 0.185908	Sterimol/B1: 4.31511	Sterimol/B2: 4.54973	Sterimol/B3: 4.91531
Sterimol/B4: 6.3894	Sterimol/L: 13.9955

Surface and Volume Properties
Accessible surface: 541.104	Positive charged surface: 285.451	Negative charged surface: 255.653	Volume: 292.5
Hydrophobic surface: 333.225	Hydrophilic surface: 207.879

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02659321
PUBCHEM-ZINC00341333