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MMsINC code: MMs00218836

Type: Ionized
Formula: C₁₉H₁₆NO₅S-

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1OCC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H17NO5S/c1-2-25-14-9-5-4-8-13(14)20-17(21)11-16(18(20)22)26-15-10-6-3-7-12(15)19(23)24/h3-10,16H,2,11H2,1H3,(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.451 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -5.32223	SlogP: 1.873	Reactive groups: 0

Topological Properties
Globularity: 0.0327663	Sterimol/B1: 2.55828	Sterimol/B2: 3.10731	Sterimol/B3: 3.53487
Sterimol/B4: 8.52598	Sterimol/L: 15.8844

Surface and Volume Properties
Accessible surface: 567.193	Positive charged surface: 289.172	Negative charged surface: 278.021	Volume: 331
Hydrophobic surface: 401.416	Hydrophilic surface: 165.777

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00218835
ASINEX-ZINC00916796