MMsINC Database Search


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MMsINC code: MMs01983832

Type: Neutral
Formula: C₂₀H₁₆N₂O₄S

SMILES:

S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)Nc2ccccc2O)C1=O

InChI:

InChI=1/C20H16N2O4S/c23-16-11-5-4-10-15(16)21-18(24)13-22-19(25)17(27-20(22)26)12-6-9-14-7-2-1-3-8-14/h1-12,23H,13H2,(H,21,24)/b9-6+,17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0722 kcal/mol

Physical Properties
Molecular Weight: 380.424 g/mol	logS: -5.43842	SlogP: 3.6234	Reactive groups: 0

Topological Properties
Globularity: 0.057091	Sterimol/B1: 3.70546	Sterimol/B2: 3.85001	Sterimol/B3: 4.46752
Sterimol/B4: 5.33255	Sterimol/L: 20.3165

Surface and Volume Properties
Accessible surface: 655.711	Positive charged surface: 325.904	Negative charged surface: 329.807	Volume: 344.625
Hydrophobic surface: 456.851	Hydrophilic surface: 198.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.