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MMsINC code: MMs03803885

Type: Ionized
Formula: C₁₉H₁₉N₂O₄S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)c1cc(OC(C)C)ccc1

InChI:

InChI=1/C19H20N2O4S/c1-11(2)25-14-7-4-6-13(10-14)17(22)21-19(26)20-16-9-5-8-15(12(16)3)18(23)24/h4-11H,1-3H3,(H,23,24)(H2,20,21,22,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6787 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -5.91348	SlogP: 2.27252	Reactive groups: 0

Topological Properties
Globularity: 0.0459778	Sterimol/B1: 2.40855	Sterimol/B2: 4.12504	Sterimol/B3: 4.95921
Sterimol/B4: 6.82827	Sterimol/L: 19.9723

Surface and Volume Properties
Accessible surface: 649.421	Positive charged surface: 336.272	Negative charged surface: 313.15	Volume: 348.75
Hydrophobic surface: 418.461	Hydrophilic surface: 230.96

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

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Parent related molecule:

MMs03803884
PUBCHEM-ZINC06571317