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MMsINC code: MMs00748676

Type: Ionized
Formula: C₁₈H₁₇N₂O₄S-

SMILES:

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

InChI:

InChI=1/C18H18N2O4S/c1-2-11-24-13-9-7-12(8-10-13)16(21)20-18(25)19-15-6-4-3-5-14(15)17(22)23/h3-10H,2,11H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6927 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -5.62757	SlogP: 1.9657	Reactive groups: 0

Topological Properties
Globularity: 0.0104916	Sterimol/B1: 2.7699	Sterimol/B2: 2.9637	Sterimol/B3: 3.3149
Sterimol/B4: 7.58627	Sterimol/L: 19.5338

Surface and Volume Properties
Accessible surface: 628.99	Positive charged surface: 332.566	Negative charged surface: 296.424	Volume: 328.625
Hydrophobic surface: 422.14	Hydrophilic surface: 206.85

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00748675
CHEMBRIDGE-ZINC02997912