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MMsINC code: MMs01538338

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2ccccc2C(O)=O)c(cc1)C

InChI:

InChI=1/C19H22N2O5S/c1-4-21(5-2)27(25,26)14-11-10-13(3)17(12-14)20-18(22)15-8-6-7-9-16(15)19(23)24/h6-12H,4-5H2,1-3H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.515 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.05272	SlogP: 2.97602	Reactive groups: 0

Topological Properties
Globularity: 0.130956	Sterimol/B1: 2.46652	Sterimol/B2: 2.61718	Sterimol/B3: 6.63349
Sterimol/B4: 7.52586	Sterimol/L: 17.3451

Surface and Volume Properties
Accessible surface: 632.097	Positive charged surface: 371.757	Negative charged surface: 260.34	Volume: 354.75
Hydrophobic surface: 436.563	Hydrophilic surface: 195.534

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

MMs01538339
ENAMINE-ZINC04320454