MMsINC Database Search


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MMsINC code: MMs00516189

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(=O)NCCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C23H20N2O3S/c26-23(24-15-14-18-16-25-22-9-5-4-8-21(18)22)17-10-12-20(13-11-17)29(27,28)19-6-2-1-3-7-19/h1-13,16,25H,14-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2115 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -5.61483	SlogP: 3.97317	Reactive groups: 0

Topological Properties
Globularity: 0.0419925	Sterimol/B1: 2.7139	Sterimol/B2: 3.5155	Sterimol/B3: 4.36422
Sterimol/B4: 6.51741	Sterimol/L: 20.6398

Surface and Volume Properties
Accessible surface: 687.825	Positive charged surface: 353.652	Negative charged surface: 329.323	Volume: 377.875
Hydrophobic surface: 539.553	Hydrophilic surface: 148.272

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.