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MMsINC code: MMs00748623

Type: Ionized
Formula: C₁₈H₁₇N₂O₄S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])NC(=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C18H18N2O4S/c1-2-9-24-15-8-4-5-12(11-15)16(21)20-18(25)19-14-7-3-6-13(10-14)17(22)23/h3-8,10-11H,2,9H2,1H3,(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)=66.1045 kcal/mol

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

Topological Properties
Globularity: 0.0364118	Sterimol/B1: 2.54199	Sterimol/B2: 4.29974	Sterimol/B3: 5.88043
Sterimol/B4: 5.98419	Sterimol/L: 20.1474

Surface and Volume Properties
Accessible surface: 641.805	Positive charged surface: 336.461	Negative charged surface: 305.343	Volume: 329.25
Hydrophobic surface: 404.6	Hydrophilic surface: 237.205

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:

MMs00748622
CHEMBRIDGE-ZINC02997695