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MMsINC code: MMs01990893

Type: Ionized
Formula: C₁₈H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H18N2O5S/c21-17(14-6-8-15(9-7-14)18(22)23)19-10-12-20(13-11-19)26(24,25)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8552 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -3.51161	SlogP: 0.1968	Reactive groups: 0

Topological Properties
Globularity: 0.1196	Sterimol/B1: 2.51912	Sterimol/B2: 3.66473	Sterimol/B3: 5.28901
Sterimol/B4: 7.41695	Sterimol/L: 16.0329

Surface and Volume Properties
Accessible surface: 587.065	Positive charged surface: 303.202	Negative charged surface: 283.864	Volume: 331.625
Hydrophobic surface: 402.196	Hydrophilic surface: 184.869

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01990892
IFLAB-ZINC02457856