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MMsINC code: MMs03163358

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)Nc1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C21H18N2O5S/c1-23(29(27,28)17-7-3-2-4-8-17)16-13-11-15(12-14-16)20(24)22-19-10-6-5-9-18(19)21(25)26/h2-14H,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.673 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -5.06169	SlogP: 3.4622	Reactive groups: 0

Topological Properties
Globularity: 0.0285172	Sterimol/B1: 2.39198	Sterimol/B2: 2.44603	Sterimol/B3: 4.81875
Sterimol/B4: 8.31891	Sterimol/L: 17.9979

Surface and Volume Properties
Accessible surface: 631.901	Positive charged surface: 339.863	Negative charged surface: 292.038	Volume: 361.875
Hydrophobic surface: 462.323	Hydrophilic surface: 169.578

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

MMs03163359
PUBCHEM-ZINC04724125