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MMsINC code: MMs00749875

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)NC(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C18H18N2O4S/c1-2-11-24-15-9-5-12(6-10-15)16(21)20-18(25)19-14-7-3-13(4-8-14)17(22)23/h3-10H,2,11H2,1H3,(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)=129.652 kcal/mol

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

Topological Properties
Globularity: 0.012496	Sterimol/B1: 2.26922	Sterimol/B2: 2.45337	Sterimol/B3: 3.26853
Sterimol/B4: 6.44053	Sterimol/L: 22.1481

Surface and Volume Properties
Accessible surface: 635.866	Positive charged surface: 370.496	Negative charged surface: 265.37	Volume: 326.5
Hydrophobic surface: 402.057	Hydrophilic surface: 233.809

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

MMs00749876
CHEMBRIDGE-ZINC03001185