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MMsINC code: MMs00777430

Type: Ionized
Formula: C₂₁H₁₄NO₅S-

SMILES:

S1\C(=C/c2ccccc2OCc2ccc(cc2)C(=O)[O-])\C(=O)N(CC#C)C1=O

InChI:

InChI=1/C21H15NO5S/c1-2-11-22-19(23)18(28-21(22)26)12-16-5-3-4-6-17(16)27-13-14-7-9-15(10-8-14)20(24)25/h1,3-10,12H,11,13H2,(H,24,25)/p-1/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4106 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -5.95145	SlogP: 2.56501	Reactive groups: 0

Topological Properties
Globularity: 0.0509893	Sterimol/B1: 3.12322	Sterimol/B2: 4.23191	Sterimol/B3: 4.58159
Sterimol/B4: 8.19594	Sterimol/L: 18.6085

Surface and Volume Properties
Accessible surface: 655.937	Positive charged surface: 291.234	Negative charged surface: 364.703	Volume: 353.625
Hydrophobic surface: 429.427	Hydrophilic surface: 226.51

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00777429
CHEMBRIDGE-ZINC04694811