MMsINC Database Search


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MMsINC code: MMs00924158

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(CC(O)Cn2c3c(c4c2cccc4)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C22H18N2O4S/c25-15(14-24-22(26)18-9-3-6-12-21(18)29(24,27)28)13-23-19-10-4-1-7-16(19)17-8-2-5-11-20(17)23/h1-12,15,25H,13-14H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8086 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -5.44886	SlogP: 3.2665	Reactive groups: 0

Topological Properties
Globularity: 0.0943584	Sterimol/B1: 2.32081	Sterimol/B2: 3.1404	Sterimol/B3: 5.30913
Sterimol/B4: 8.70018	Sterimol/L: 16.2801

Surface and Volume Properties
Accessible surface: 628.261	Positive charged surface: 309.875	Negative charged surface: 307.53	Volume: 363
Hydrophobic surface: 517.31	Hydrophilic surface: 110.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.