MMsINC Database Search


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MMsINC code: MMs01357939

Type: Neutral
Formula: C₂₃H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C23H24N2O2S/c26-28(27,25-17-7-8-18-25)22-15-13-21(14-16-22)24-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-16,23-24H,7-8,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.999 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -5.18308	SlogP: 4.7681	Reactive groups: 0

Topological Properties
Globularity: 0.115775	Sterimol/B1: 2.25027	Sterimol/B2: 3.76868	Sterimol/B3: 4.41868
Sterimol/B4: 9.33985	Sterimol/L: 16.3759

Surface and Volume Properties
Accessible surface: 672.38	Positive charged surface: 389.514	Negative charged surface: 282.866	Volume: 383.25
Hydrophobic surface: 606.886	Hydrophilic surface: 65.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.