MMsINC Database Search


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MMsINC code: MMs01273686

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8606 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -3.26427	SlogP: 1.7895	Reactive groups: 0

Topological Properties
Globularity: 0.209209	Sterimol/B1: 2.30271	Sterimol/B2: 3.57914	Sterimol/B3: 5.39411
Sterimol/B4: 8.07883	Sterimol/L: 13.4011

Surface and Volume Properties
Accessible surface: 566.231	Positive charged surface: 313.022	Negative charged surface: 253.208	Volume: 304.125
Hydrophobic surface: 402.641	Hydrophilic surface: 163.59

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

MMs01273687
ENAMINE-ZINC02648383