MMsINC Database Search


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MMsINC code: MMs00749231

Type: Ionized
Formula: C₁₉H₁₉N₂O₄S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C19H20N2O4S/c1-2-3-11-25-16-9-7-13(8-10-16)17(22)21-19(26)20-15-6-4-5-14(12-15)18(23)24/h4-10,12H,2-3,11H2,1H3,(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)=67.6223 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -6.14279	SlogP: 2.3558	Reactive groups: 0

Topological Properties
Globularity: 0.0248585	Sterimol/B1: 3.07797	Sterimol/B2: 3.62461	Sterimol/B3: 4.24103
Sterimol/B4: 6.66743	Sterimol/L: 21.7955

Surface and Volume Properties
Accessible surface: 671.576	Positive charged surface: 361.735	Negative charged surface: 309.841	Volume: 351
Hydrophobic surface: 437.927	Hydrophilic surface: 233.649

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:

MMs00749230
CHEMBRIDGE-ZINC03000125