MMsINC Database Search


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MMsINC code: MMs00661637

Type: Ionized
Formula: C₂₂H₁₆NO₄S-

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)[O-])C1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C22H17NO4S/c24-20(23-15-11-9-14(10-12-15)22(25)26)13-28-21-16-5-1-3-7-18(16)27-19-8-4-2-6-17(19)21/h1-12,21H,13H2,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5164 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -6.89345	SlogP: 3.7126	Reactive groups: 0

Topological Properties
Globularity: 0.0636065	Sterimol/B1: 2.51642	Sterimol/B2: 3.6475	Sterimol/B3: 3.77781
Sterimol/B4: 9.80335	Sterimol/L: 17.5944

Surface and Volume Properties
Accessible surface: 644.739	Positive charged surface: 314.696	Negative charged surface: 330.043	Volume: 358.75
Hydrophobic surface: 491.962	Hydrophilic surface: 152.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00661636
CHEMBRIDGE-ZINC01110297