MMsINC Database Search


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MMsINC code: MMs01327504

Type: Neutral
Formula: C₂₂H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(OCc1ccc(cc1)C#N)=O

InChI:

InChI=1/C22H18N2O5S/c1-28-21-8-3-2-7-20(21)24-30(26,27)19-6-4-5-18(13-19)22(25)29-15-17-11-9-16(14-23)10-12-17/h2-13,24H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8485 kcal/mol

Physical Properties
Molecular Weight: 422.461 g/mol	logS: -5.59766	SlogP: 3.99108	Reactive groups: 0

Topological Properties
Globularity: 0.119447	Sterimol/B1: 2.44397	Sterimol/B2: 2.87499	Sterimol/B3: 6.98951
Sterimol/B4: 7.63457	Sterimol/L: 18.6519

Surface and Volume Properties
Accessible surface: 689.799	Positive charged surface: 389.963	Negative charged surface: 299.836	Volume: 380.125
Hydrophobic surface: 491.165	Hydrophilic surface: 198.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.