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MMsINC code: MMs03179626

Type: Ionized
Formula: C₁₉H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H20N2O5S/c22-18(20-17-7-3-2-6-16(17)19(23)24)14-8-10-15(11-9-14)27(25,26)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-13H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7706 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -4.25243	SlogP: 1.477	Reactive groups: 0

Topological Properties
Globularity: 0.0601209	Sterimol/B1: 3.25807	Sterimol/B2: 3.96347	Sterimol/B3: 5.24759
Sterimol/B4: 5.47147	Sterimol/L: 18.3187

Surface and Volume Properties
Accessible surface: 606.833	Positive charged surface: 337.82	Negative charged surface: 269.013	Volume: 343.625
Hydrophobic surface: 437.097	Hydrophilic surface: 169.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03179625
PUBCHEM-ZINC04865398