MMsINC Database Search


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MMsINC code: MMs02972553

Type: Neutral
Formula: C₁₆H₁₅FN₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(O)=O)c1ccccc1F)C

InChI:

InChI=1/C16H15FN2O5S/c1-25(23,24)19(14-9-5-3-7-12(14)17)10-15(20)18-13-8-4-2-6-11(13)16(21)22/h2-9H,10H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.398 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -3.55925	SlogP: 1.9286	Reactive groups: 0

Topological Properties
Globularity: 0.1803	Sterimol/B1: 2.38557	Sterimol/B2: 4.77714	Sterimol/B3: 4.94558
Sterimol/B4: 8.25764	Sterimol/L: 14.1242

Surface and Volume Properties
Accessible surface: 566.606	Positive charged surface: 299.065	Negative charged surface: 267.541	Volume: 305.125
Hydrophobic surface: 399.729	Hydrophilic surface: 166.877

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

MMs02972554
PUBCHEM-ZINC02979552