MMsINC Database Search


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MMsINC code: MMs03692398

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(O)=O)C)c1ccccc1

InChI:

InChI=1/C16H16N2O5S/c1-18(24(22,23)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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9516 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -3.26427	SlogP: 1.644	Reactive groups: 0

Topological Properties
Globularity: 0.0359329	Sterimol/B1: 2.26171	Sterimol/B2: 2.36171	Sterimol/B3: 4.64676
Sterimol/B4: 7.7864	Sterimol/L: 16.7692

Surface and Volume Properties
Accessible surface: 566.286	Positive charged surface: 322.349	Negative charged surface: 243.937	Volume: 303.25
Hydrophobic surface: 401.047	Hydrophilic surface: 165.239

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03692399
PUBCHEM-ZINC06379128