MMsINC Database Search


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MMsINC code: MMs00510223

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C20H18N2O3S/c1-15-7-9-18(10-8-15)22-26(24,25)19-13-11-17(12-14-19)21-20(23)16-5-3-2-4-6-16/h2-14,22H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4965 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.49063	SlogP: 4.04812	Reactive groups: 0

Topological Properties
Globularity: 0.0942587	Sterimol/B1: 1.969	Sterimol/B2: 3.66949	Sterimol/B3: 4.08817
Sterimol/B4: 9.60983	Sterimol/L: 16.5164

Surface and Volume Properties
Accessible surface: 618.362	Positive charged surface: 327.473	Negative charged surface: 290.889	Volume: 337.75
Hydrophobic surface: 500.07	Hydrophilic surface: 118.292

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.