MMsINC Database Search


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MMsINC code: MMs01273687

Type: Ionized
Formula: C₁₆H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C16H16N2O5S/c1-24(22,23)18(12-7-3-2-4-8-12)11-15(19)17-14-10-6-5-9-13(14)16(20)21/h2-10H,11H2,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6599 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -3.52472	SlogP: 0.4548	Reactive groups: 0

Topological Properties
Globularity: 0.222801	Sterimol/B1: 3.08093	Sterimol/B2: 3.96982	Sterimol/B3: 5.16335
Sterimol/B4: 7.26423	Sterimol/L: 14.3218

Surface and Volume Properties
Accessible surface: 547.044	Positive charged surface: 261.144	Negative charged surface: 285.901	Volume: 303.875
Hydrophobic surface: 379.765	Hydrophilic surface: 167.279

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:

MMs01273686
ENAMINE-ZINC02648383