MMsINC Database Search


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MMsINC code: MMs01523184

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C22H18N2O4S/c1-2-24(19-6-4-3-5-7-19)29(26,27)21-14-10-18(11-15-21)22(25)28-20-12-8-17(16-23)9-13-20/h3-15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.51 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -5.9145	SlogP: 3.99268	Reactive groups: 0

Topological Properties
Globularity: 0.0750352	Sterimol/B1: 2.42752	Sterimol/B2: 2.62455	Sterimol/B3: 6.07538
Sterimol/B4: 6.86446	Sterimol/L: 20.861

Surface and Volume Properties
Accessible surface: 657.389	Positive charged surface: 338.782	Negative charged surface: 318.607	Volume: 373
Hydrophobic surface: 474.041	Hydrophilic surface: 183.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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.