MMsINC Database Search


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MMsINC code: MMs01330752

Type: Neutral
Formula: C₂₂H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(cc1)C(OCc1ccc(cc1)C#N)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3043 kcal/mol

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

Topological Properties
Globularity: 0.0839563	Sterimol/B1: 2.50218	Sterimol/B2: 3.8853	Sterimol/B3: 4.55982
Sterimol/B4: 9.06191	Sterimol/L: 20.548

Surface and Volume Properties
Accessible surface: 699.655	Positive charged surface: 396.083	Negative charged surface: 303.573	Volume: 379
Hydrophobic surface: 487.421	Hydrophilic surface: 212.234

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.