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MMsINC code: MMs00748622

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.943 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -5.36712	SlogP: 3.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0141524	Sterimol/B1: 3.01307	Sterimol/B2: 3.09857	Sterimol/B3: 4.01766
Sterimol/B4: 5.43532	Sterimol/L: 20.528

Surface and Volume Properties
Accessible surface: 629.538	Positive charged surface: 371.027	Negative charged surface: 258.51	Volume: 326.625
Hydrophobic surface: 396.787	Hydrophilic surface: 232.751

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00748623
CHEMBRIDGE-ZINC02997695